Molecule SMILES: COC=NC(C)C(C)O
Rotational constants A, B, C (GHz): 3.54434, 0.69612, 0.6626
Dipole moment mu (Debye): 4.365
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1822.2202
Zero-point vibrational energy (Hartree): 0.19088
Internal energy at 0 K (Hartree): -441.484904
Internal energy at 298.15 K (Hartree): -441.473665
Enthalpy at 298.15 K (Hartree): -441.472721
Free energy at 298.15 K (Hartree): -441.522184
Heat capacity at 298.15 K (cal/mol K): 39.463
Atomization energy at 0 K (kcal/mol): -2000.312949336
Atomization energy at 298.15 K (kcal/mol): -2012.8123011071
Atomization enthalpy at 298.15 K (kcal/mol): -2025.26019714
Atomization free energy at 298.15 K (kcal/mol): -1853.83101343