Molecule SMILES: CN1C=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.71278, 1.72796, 1.16383
Dipole moment mu (Debye): 2.9463
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1062.1189
Zero-point vibrational energy (Hartree): 0.149552
Internal energy at 0 K (Hartree): -401.98706
Internal energy at 298.15 K (Hartree): -401.979088
Enthalpy at 298.15 K (Hartree): -401.978144
Free energy at 298.15 K (Hartree): -402.019802
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1825.272451331
Atomization energy at 298.15 K (kcal/mol): -1836.2682915381
Atomization enthalpy at 298.15 K (kcal/mol): -1846.344203551
Atomization free energy at 298.15 K (kcal/mol): -1702.9408267991