Molecule SMILES: CC1=CC2CC2C1=NO
Rotational constants A, B, C (GHz): 2.81044, 1.49074, 1.05695
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1139.5162
Zero-point vibrational energy (Hartree): 0.147932
Internal energy at 0 K (Hartree): -401.914877
Internal energy at 298.15 K (Hartree): -401.906725
Enthalpy at 298.15 K (Hartree): -401.905781
Free energy at 298.15 K (Hartree): -401.947218
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1779.9769691841
Atomization energy at 298.15 K (kcal/mol): -1790.8598577711
Atomization enthalpy at 298.15 K (kcal/mol): -1800.935769784
Atomization free energy at 298.15 K (kcal/mol): -1657.3937135431