Molecule SMILES: CCOC1CC(C1)=NO
Rotational constants A, B, C (GHz): 6.50421, 0.64358, 0.61111
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1832.4955
Zero-point vibrational energy (Hartree): 0.168203
Internal energy at 0 K (Hartree): -440.22762
Internal energy at 298.15 K (Hartree): -440.217723
Enthalpy at 298.15 K (Hartree): -440.216779
Free energy at 298.15 K (Hartree): -440.263339
Heat capacity at 298.15 K (cal/mol K): 35.669
Atomization energy at 0 K (kcal/mol): -1839.2075436941
Atomization energy at 298.15 K (kcal/mol): -1850.771907055
Atomization enthalpy at 298.15 K (kcal/mol): -1862.033811078
Atomization free energy at 298.15 K (kcal/mol): -1705.1170280111