Molecule SMILES: CC1OCC=C1NC=O
Rotational constants A, B, C (GHz): 3.02339, 1.17802, 0.89111
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1284.4794
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -439.119331
Internal energy at 298.15 K (Hartree): -439.110477
Enthalpy at 298.15 K (Hartree): -439.109533
Free energy at 298.15 K (Hartree): -439.153491
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1771.5978415071
Atomization energy at 298.15 K (kcal/mol): -1782.0395912671
Atomization enthalpy at 298.15 K (kcal/mol): -1792.11550328
Atomization free energy at 298.15 K (kcal/mol): -1649.900001065