Molecule SMILES: CN1CC1C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.36851, 1.50427, 1.15998
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1121.0679
Zero-point vibrational energy (Hartree): 0.145002
Internal energy at 0 K (Hartree): -401.849784
Internal energy at 298.15 K (Hartree): -401.840721
Enthalpy at 298.15 K (Hartree): -401.839777
Free energy at 298.15 K (Hartree): -401.883511
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1739.130525847
Atomization energy at 298.15 K (kcal/mol): -1749.441753735
Atomization enthalpy at 298.15 K (kcal/mol): -1759.517665748
Atomization free energy at 298.15 K (kcal/mol): -1617.41699768