Molecule SMILES: CC1CC2CN2C1C=O
Rotational constants A, B, C (GHz): 2.57131, 1.52385, 1.17273
Dipole moment mu (Debye): 2.5023
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1107.603
Zero-point vibrational energy (Hartree): 0.17117
Internal energy at 0 K (Hartree): -403.136859
Internal energy at 298.15 K (Hartree): -403.128325
Enthalpy at 298.15 K (Hartree): -403.127381
Free energy at 298.15 K (Hartree): -403.170094
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1918.9300521081
Atomization energy at 298.15 K (kcal/mol): -1931.3503377451
Atomization enthalpy at 298.15 K (kcal/mol): -1942.612241768
Atomization free energy at 298.15 K (kcal/mol): -1783.5368277411