Molecule SMILES: CC1CC2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.73416, 1.23621, 1.02158
Dipole moment mu (Debye): 3.2775
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1177.4176
Zero-point vibrational energy (Hartree): 0.148962
Internal energy at 0 K (Hartree): -401.963973
Internal energy at 298.15 K (Hartree): -401.956096
Enthalpy at 298.15 K (Hartree): -401.955152
Free energy at 298.15 K (Hartree): -401.996251
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1810.7851510481
Atomization energy at 298.15 K (kcal/mol): -1821.8406046101
Atomization enthalpy at 298.15 K (kcal/mol): -1831.916516623
Atomization free energy at 298.15 K (kcal/mol): -1688.1623623401