Molecule SMILES: CC1C2C=CC(=NO)C12
Rotational constants A, B, C (GHz): 2.98272, 1.27727, 1.14638
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1140.2169
Zero-point vibrational energy (Hartree): 0.148093
Internal energy at 0 K (Hartree): -401.911182
Internal energy at 298.15 K (Hartree): -401.903057
Enthalpy at 298.15 K (Hartree): -401.902113
Free energy at 298.15 K (Hartree): -401.943638
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1777.6583234291
Atomization energy at 298.15 K (kcal/mol): -1788.5581547591
Atomization enthalpy at 298.15 K (kcal/mol): -1798.634066772
Atomization free energy at 298.15 K (kcal/mol): -1655.1472313231