Molecule SMILES: CC1C2C3C1C2C3=NO
Rotational constants A, B, C (GHz): 5.07151, 0.99974, 0.93089
Dipole moment mu (Debye): 1.6713
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1285.132
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -401.82646
Internal energy at 298.15 K (Hartree): -401.81851
Enthalpy at 298.15 K (Hartree): -401.817566
Free energy at 298.15 K (Hartree): -401.858789
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1724.4945059311
Atomization energy at 298.15 K (kcal/mol): -1735.5041513361
Atomization enthalpy at 298.15 K (kcal/mol): -1745.580063349
Atomization free energy at 298.15 K (kcal/mol): -1601.9037201821