Molecule SMILES: CN1C=CCC=CC1=O
Rotational constants A, B, C (GHz): 2.56486, 1.66867, 1.07561
Dipole moment mu (Debye): 3.2479
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1117.8433
Zero-point vibrational energy (Hartree): 0.148916
Internal energy at 0 K (Hartree): -401.987308
Internal energy at 298.15 K (Hartree): -401.978875
Enthalpy at 298.15 K (Hartree): -401.977931
Free energy at 298.15 K (Hartree): -402.02092
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1825.428073563
Atomization energy at 298.15 K (kcal/mol): -1836.1346321211
Atomization enthalpy at 298.15 K (kcal/mol): -1846.210544134
Atomization free energy at 298.15 K (kcal/mol): -1703.642381861