Molecule SMILES: CC1C2CC2C1=NO
Rotational constants A, B, C (GHz): 3.40608, 1.81942, 1.34827
Dipole moment mu (Debye): 1.1585
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 932.2433
Zero-point vibrational energy (Hartree): 0.141629
Internal energy at 0 K (Hartree): -363.793275
Internal energy at 298.15 K (Hartree): -363.785534
Enthalpy at 298.15 K (Hartree): -363.784589
Free energy at 298.15 K (Hartree): -363.825016
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1607.5186707141
Atomization energy at 298.15 K (kcal/mol): -1617.7702852471
Atomization enthalpy at 298.15 K (kcal/mol): -1627.253201255
Atomization free energy at 298.15 K (kcal/mol): -1493.6860280781