Molecule SMILES: CC1OCC(C=O)=C1N
Rotational constants A, B, C (GHz): 2.90973, 1.22868, 0.91287
Dipole moment mu (Debye): 5.5085
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1263.8823
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -439.112331
Internal energy at 298.15 K (Hartree): -439.103083
Enthalpy at 298.15 K (Hartree): -439.102139
Free energy at 298.15 K (Hartree): -439.146495
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1767.2052785071
Atomization energy at 298.15 K (kcal/mol): -1777.3997897211
Atomization enthalpy at 298.15 K (kcal/mol): -1787.475701734
Atomization free energy at 298.15 K (kcal/mol): -1645.509948101