Molecule SMILES: CC12C3CN1CC3C2=O
Rotational constants A, B, C (GHz): 2.5972, 2.0213, 1.48625
Dipole moment mu (Debye): 2.7616
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 930.4133
Zero-point vibrational energy (Hartree): 0.149147
Internal energy at 0 K (Hartree): -401.908659
Internal energy at 298.15 K (Hartree): -401.901434
Enthalpy at 298.15 K (Hartree): -401.90049
Free energy at 298.15 K (Hartree): -401.940026
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1776.075118222
Atomization energy at 298.15 K (kcal/mol): -1787.5397076521
Atomization enthalpy at 298.15 K (kcal/mol): -1797.615619665
Atomization free energy at 298.15 K (kcal/mol): -1652.880668815