Molecule SMILES: CC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.64244, 1.68888, 1.46516
Dipole moment mu (Debye): 4.0944
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 909.5613
Zero-point vibrational energy (Hartree): 0.142446
Internal energy at 0 K (Hartree): -363.849088
Internal energy at 298.15 K (Hartree): -363.84152
Enthalpy at 298.15 K (Hartree): -363.840576
Free energy at 298.15 K (Hartree): -363.881199
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1642.541830531
Atomization energy at 298.15 K (kcal/mol): -1652.902004121
Atomization enthalpy at 298.15 K (kcal/mol): -1662.385547638
Atomization free energy at 298.15 K (kcal/mol): -1528.941366225