Molecule SMILES: CC12CC1C(C2)=NO
Rotational constants A, B, C (GHz): 4.98724, 1.3279, 1.18998
Dipole moment mu (Debye): 1.4832
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1038.1594
Zero-point vibrational energy (Hartree): 0.141222
Internal energy at 0 K (Hartree): -363.797834
Internal energy at 298.15 K (Hartree): -363.790015
Enthalpy at 298.15 K (Hartree): -363.789071
Free energy at 298.15 K (Hartree): -363.829657
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1610.3794842451
Atomization energy at 298.15 K (kcal/mol): -1620.5821530761
Atomization enthalpy at 298.15 K (kcal/mol): -1630.065696593
Atomization free energy at 298.15 K (kcal/mol): -1496.5982973471