Molecule SMILES: CC(=NO)CC1COC1
Rotational constants A, B, C (GHz): 4.35677, 0.75755, 0.68665
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1623.6096
Zero-point vibrational energy (Hartree): 0.169135
Internal energy at 0 K (Hartree): -440.22312
Internal energy at 298.15 K (Hartree): -440.213218
Enthalpy at 298.15 K (Hartree): -440.212274
Free energy at 298.15 K (Hartree): -440.259374
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1836.3837531941
Atomization energy at 298.15 K (kcal/mol): -1847.94497901
Atomization enthalpy at 298.15 K (kcal/mol): -1859.206883033
Atomization free energy at 298.15 K (kcal/mol): -1702.628954826