Molecule SMILES: CC1OC(=O)C(C)=C1N
Rotational constants A, B, C (GHz): 2.18862, 1.68652, 1.02009
Dipole moment mu (Debye): 6.4375
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1171.5418
Zero-point vibrational energy (Hartree): 0.146972
Internal energy at 0 K (Hartree): -439.1583
Internal energy at 298.15 K (Hartree): -439.148931
Enthalpy at 298.15 K (Hartree): -439.147987
Free energy at 298.15 K (Hartree): -439.192426
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1796.0512397281
Atomization energy at 298.15 K (kcal/mol): -1806.1698223531
Atomization enthalpy at 298.15 K (kcal/mol): -1816.245734366
Atomization free energy at 298.15 K (kcal/mol): -1674.33206398