Molecule SMILES: CC1CC2CC2C1=NO
Rotational constants A, B, C (GHz): 2.6282, 1.4308, 1.12599
Dipole moment mu (Debye): 0.9466
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1150.4182
Zero-point vibrational energy (Hartree): 0.171672
Internal energy at 0 K (Hartree): -403.115545
Internal energy at 298.15 K (Hartree): -403.107032
Enthalpy at 298.15 K (Hartree): -403.106088
Free energy at 298.15 K (Hartree): -403.148281
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1905.5553252821
Atomization energy at 298.15 K (kcal/mol): -1917.9887886081
Atomization enthalpy at 298.15 K (kcal/mol): -1929.250692631
Atomization free energy at 298.15 K (kcal/mol): -1769.8489739241