Molecule SMILES: OCC12NC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.58867, 1.22675, 1.03443
Dipole moment mu (Debye): 4.0269
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1160.6505
Zero-point vibrational energy (Hartree): 0.148414
Internal energy at 0 K (Hartree): -439.053113
Internal energy at 298.15 K (Hartree): -439.044796
Enthalpy at 298.15 K (Hartree): -439.043852
Free energy at 298.15 K (Hartree): -439.085864
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1730.045450545
Atomization energy at 298.15 K (kcal/mol): -1740.824172638
Atomization enthalpy at 298.15 K (kcal/mol): -1750.900084651
Atomization free energy at 298.15 K (kcal/mol): -1607.4634499221