Molecule SMILES: CC1OC(=O)C=C1N
Rotational constants A, B, C (GHz): 3.51003, 1.84774, 1.29265
Dipole moment mu (Debye): 6.8474
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 915.1641
Zero-point vibrational energy (Hartree): 0.119443
Internal energy at 0 K (Hartree): -399.862198
Internal energy at 298.15 K (Hartree): -399.854667
Enthalpy at 298.15 K (Hartree): -399.853723
Free energy at 298.15 K (Hartree): -399.893742
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1514.435240672
Atomization energy at 298.15 K (kcal/mol): -1523.040899098
Atomization enthalpy at 298.15 K (kcal/mol): -1531.338450605
Atomization free energy at 298.15 K (kcal/mol): -1413.593916863