Molecule SMILES: CC1OC(=O)NC(C)=C1
Rotational constants A, B, C (GHz): 2.07261, 1.7124, 1.04616
Dipole moment mu (Debye): 4.6711
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1170.8012
Zero-point vibrational energy (Hartree): 0.147686
Internal energy at 0 K (Hartree): -439.153569
Internal energy at 298.15 K (Hartree): -439.144781
Enthalpy at 298.15 K (Hartree): -439.143837
Free energy at 298.15 K (Hartree): -439.187155
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1793.0824946491
Atomization energy at 298.15 K (kcal/mol): -1803.5656600031
Atomization enthalpy at 298.15 K (kcal/mol): -1813.6415720161
Atomization free energy at 298.15 K (kcal/mol): -1671.024464041