Molecule SMILES: CC1CC(C=C1)=NO
Rotational constants A, B, C (GHz): 5.58039, 1.2433, 1.07349
Dipole moment mu (Debye): 1.3624
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1100.6088
Zero-point vibrational energy (Hartree): 0.142203
Internal energy at 0 K (Hartree): -363.845008
Internal energy at 298.15 K (Hartree): -363.837114
Enthalpy at 298.15 K (Hartree): -363.83617
Free energy at 298.15 K (Hartree): -363.877567
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1639.9815938111
Atomization energy at 298.15 K (kcal/mol): -1650.1371994671
Atomization enthalpy at 298.15 K (kcal/mol): -1659.620742984
Atomization free energy at 298.15 K (kcal/mol): -1526.6622535371