Molecule SMILES: CN1C2CC2C1C=O
Rotational constants A, B, C (GHz): 3.26621, 1.82133, 1.41141
Dipole moment mu (Debye): 2.9079
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 913.6089
Zero-point vibrational energy (Hartree): 0.141221
Internal energy at 0 K (Hartree): -363.811661
Internal energy at 298.15 K (Hartree): -363.803949
Enthalpy at 298.15 K (Hartree): -363.803005
Free energy at 298.15 K (Hartree): -363.843944
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1619.056051188
Atomization energy at 298.15 K (kcal/mol): -1629.325863482
Atomization enthalpy at 298.15 K (kcal/mol): -1638.809406999
Atomization free energy at 298.15 K (kcal/mol): -1505.56351843