Molecule SMILES: NC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 4.20484, 1.67278, 1.34753
Dipole moment mu (Debye): 3.1759
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 899.4856
Zero-point vibrational energy (Hartree): 0.119476
Internal energy at 0 K (Hartree): -399.835085
Internal energy at 298.15 K (Hartree): -399.827624
Enthalpy at 298.15 K (Hartree): -399.82668
Free energy at 298.15 K (Hartree): -399.867345
Heat capacity at 298.15 K (cal/mol K): 27.273
Atomization energy at 0 K (kcal/mol): -1497.421589155
Atomization energy at 298.15 K (kcal/mol): -1506.071173211
Atomization enthalpy at 298.15 K (kcal/mol): -1514.368724718
Atomization free energy at 298.15 K (kcal/mol): -1397.02956179