Molecule SMILES: CC12CCC(O1)C2=NO
Rotational constants A, B, C (GHz): 2.51797, 1.50765, 1.19182
Dipole moment mu (Debye): 1.2963
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1098.4545
Zero-point vibrational energy (Hartree): 0.146963
Internal energy at 0 K (Hartree): -439.020931
Internal energy at 298.15 K (Hartree): -439.012582
Enthalpy at 298.15 K (Hartree): -439.011637
Free energy at 298.15 K (Hartree): -439.053612
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1709.8509559071
Atomization energy at 298.15 K (kcal/mol): -1720.609597712
Atomization enthalpy at 298.15 K (kcal/mol): -1730.6848822161
Atomization free energy at 298.15 K (kcal/mol): -1587.225029654