Molecule SMILES: N#CC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 2.81775, 1.29193, 1.00713
Dipole moment mu (Debye): 3.9231
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1199.0723
Zero-point vibrational energy (Hartree): 0.147587
Internal energy at 0 K (Hartree): -401.926524
Internal energy at 298.15 K (Hartree): -401.91811
Enthalpy at 298.15 K (Hartree): -401.917166
Free energy at 298.15 K (Hartree): -401.960039
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1787.285566507
Atomization energy at 298.15 K (kcal/mol): -1798.004047736
Atomization enthalpy at 298.15 K (kcal/mol): -1808.079959749
Atomization free energy at 298.15 K (kcal/mol): -1665.439006432