Molecule SMILES: C1C2CC1C1=C2ON=C1
Rotational constants A, B, C (GHz): 4.13104, 1.56854, 1.37425
Dipole moment mu (Debye): 3.8685
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 933.6964
Zero-point vibrational energy (Hartree): 0.128071
Internal energy at 0 K (Hartree): -400.691298
Internal energy at 298.15 K (Hartree): -400.685336
Enthalpy at 298.15 K (Hartree): -400.684391
Free energy at 298.15 K (Hartree): -400.72162
Heat capacity at 298.15 K (cal/mol K): 24.711
Atomization energy at 0 K (kcal/mol): -1640.0217543871
Atomization energy at 298.15 K (kcal/mol): -1650.5017821961
Atomization enthalpy at 298.15 K (kcal/mol): -1659.39107469
Atomization free energy at 298.15 K (kcal/mol): -1529.542519847