Molecule SMILES: CC1=C(N)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.14889, 1.97405, 1.11094
Dipole moment mu (Debye): 5.4306
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1060.7429
Zero-point vibrational energy (Hartree): 0.123929
Internal energy at 0 K (Hartree): -437.900331
Internal energy at 298.15 K (Hartree): -437.891954
Enthalpy at 298.15 K (Hartree): -437.89101
Free energy at 298.15 K (Hartree): -437.933173
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1634.515990421
Atomization energy at 298.15 K (kcal/mol): -1643.479956486
Atomization enthalpy at 298.15 K (kcal/mol): -1652.369876489
Atomization free energy at 298.15 K (kcal/mol): -1525.362054889