Molecule SMILES: CC(=NC)OC1CCC1
Rotational constants A, B, C (GHz): 3.41967, 0.91557, 0.78016
Dipole moment mu (Debye): 0.8249
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1560.9664
Zero-point vibrational energy (Hartree): 0.192531
Internal energy at 0 K (Hartree): -404.349354
Internal energy at 298.15 K (Hartree): -404.339084
Enthalpy at 298.15 K (Hartree): -404.33814
Free energy at 298.15 K (Hartree): -404.385736
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -2051.929957149
Atomization energy at 298.15 K (kcal/mol): -2065.03799265
Atomization enthalpy at 298.15 K (kcal/mol): -2077.485888683
Atomization free energy at 298.15 K (kcal/mol): -1905.140541833