Molecule SMILES: CC1=CC(=NO)C2CC12
Rotational constants A, B, C (GHz): 2.86774, 1.29965, 0.95622
Dipole moment mu (Debye): 1.7015
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1234.1896
Zero-point vibrational energy (Hartree): 0.147704
Internal energy at 0 K (Hartree): -401.918929
Internal energy at 298.15 K (Hartree): -401.910651
Enthalpy at 298.15 K (Hartree): -401.909707
Free energy at 298.15 K (Hartree): -401.951546
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1782.519635652
Atomization energy at 298.15 K (kcal/mol): -1793.323458105
Atomization enthalpy at 298.15 K (kcal/mol): -1803.3993701181
Atomization free energy at 298.15 K (kcal/mol): -1660.1095724951