Molecule SMILES: CC12CC1OCC2=NO
Rotational constants A, B, C (GHz): 2.56104, 1.51242, 1.08117
Dipole moment mu (Debye): 1.026
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1129.8402
Zero-point vibrational energy (Hartree): 0.14664
Internal energy at 0 K (Hartree): -439.033973
Internal energy at 298.15 K (Hartree): -439.025405
Enthalpy at 298.15 K (Hartree): -439.024461
Free energy at 298.15 K (Hartree): -439.06694
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1718.0349282851
Atomization energy at 298.15 K (kcal/mol): -1728.656145619
Atomization enthalpy at 298.15 K (kcal/mol): -1738.732057632
Atomization free energy at 298.15 K (kcal/mol): -1595.588469606