Molecule SMILES: CC1OCC(N)=C1C=O
Rotational constants A, B, C (GHz): 2.06138, 1.65594, 0.98476
Dipole moment mu (Debye): 5.3192
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1191.325
Zero-point vibrational energy (Hartree): 0.146602
Internal energy at 0 K (Hartree): -439.112963
Internal energy at 298.15 K (Hartree): -439.103662
Enthalpy at 298.15 K (Hartree): -439.102717
Free energy at 298.15 K (Hartree): -439.14743
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1767.601864195
Atomization energy at 298.15 K (kcal/mol): -1777.763117432
Atomization enthalpy at 298.15 K (kcal/mol): -1787.838401936
Atomization free energy at 298.15 K (kcal/mol): -1646.0966690161