Molecule SMILES: CC#CC1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 3.08205, 0.93556, 0.81569
Dipole moment mu (Debye): 3.3754
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1476.102
Zero-point vibrational energy (Hartree): 0.145067
Internal energy at 0 K (Hartree): -401.933751
Internal energy at 298.15 K (Hartree): -401.923969
Enthalpy at 298.15 K (Hartree): -401.923024
Free energy at 298.15 K (Hartree): -401.971162
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1791.8205740501
Atomization energy at 298.15 K (kcal/mol): -1801.6806229671
Atomization enthalpy at 298.15 K (kcal/mol): -1811.755907471
Atomization free energy at 298.15 K (kcal/mol): -1672.4187890391