Molecule SMILES: OCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 4.26078, 1.4761, 1.16897
Dipole moment mu (Debye): 4.8968
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 983.0399
Zero-point vibrational energy (Hartree): 0.119722
Internal energy at 0 K (Hartree): -399.838949
Internal energy at 298.15 K (Hartree): -399.831432
Enthalpy at 298.15 K (Hartree): -399.830487
Free energy at 298.15 K (Hartree): -399.871071
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1499.846283931
Atomization energy at 298.15 K (kcal/mol): -1508.4607274831
Atomization enthalpy at 298.15 K (kcal/mol): -1516.757651481
Atomization free energy at 298.15 K (kcal/mol): -1399.367660324