Molecule SMILES: CC#CC1CC(=N)O1
Rotational constants A, B, C (GHz): 6.594, 0.93076, 0.91201
Dipole moment mu (Debye): 3.2421
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1292.5852
Zero-point vibrational energy (Hartree): 0.117686
Internal energy at 0 K (Hartree): -362.63783
Internal energy at 298.15 K (Hartree): -362.629532
Enthalpy at 298.15 K (Hartree): -362.628588
Free energy at 298.15 K (Hartree): -362.672688
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1510.3181541231
Atomization energy at 298.15 K (kcal/mol): -1518.4431406551
Atomization enthalpy at 298.15 K (kcal/mol): -1526.740692162
Atomization free energy at 298.15 K (kcal/mol): -1411.8124188121