Molecule SMILES: CC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 6.08841, 1.31061, 1.30071
Dipole moment mu (Debye): 4.09
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 990.2471
Zero-point vibrational energy (Hartree): 0.142242
Internal energy at 0 K (Hartree): -363.812226
Internal energy at 298.15 K (Hartree): -363.804919
Enthalpy at 298.15 K (Hartree): -363.803975
Free energy at 298.15 K (Hartree): -363.843744
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1619.4105937731
Atomization energy at 298.15 K (kcal/mol): -1629.934547212
Atomization enthalpy at 298.15 K (kcal/mol): -1639.418090729
Atomization free energy at 298.15 K (kcal/mol): -1505.4380166301