Molecule SMILES: CC1CC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.09415, 1.3433, 1.06139
Dipole moment mu (Debye): 3.7887
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1176.5544
Zero-point vibrational energy (Hartree): 0.173211
Internal energy at 0 K (Hartree): -403.193171
Internal energy at 298.15 K (Hartree): -403.184989
Enthalpy at 298.15 K (Hartree): -403.184045
Free energy at 298.15 K (Hartree): -403.226073
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1954.2663389161
Atomization energy at 298.15 K (kcal/mol): -1966.907507721
Atomization enthalpy at 298.15 K (kcal/mol): -1978.169411744
Atomization free energy at 298.15 K (kcal/mol): -1818.6641540521