Molecule SMILES: CC12NC1(CC=C2)C=O
Rotational constants A, B, C (GHz): 2.72905, 1.64838, 1.22404
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1041.8149
Zero-point vibrational energy (Hartree): 0.147504
Internal energy at 0 K (Hartree): -401.952527
Internal energy at 298.15 K (Hartree): -401.944473
Enthalpy at 298.15 K (Hartree): -401.943529
Free energy at 298.15 K (Hartree): -401.984618
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1803.602683034
Atomization energy at 298.15 K (kcal/mol): -1814.5470675031
Atomization enthalpy at 298.15 K (kcal/mol): -1824.622979516
Atomization free energy at 298.15 K (kcal/mol): -1680.862550143