Molecule SMILES: OC1(CC=O)COC1=N
Rotational constants A, B, C (GHz): 2.74292, 1.35019, 1.17222
Dipole moment mu (Debye): 3.7041
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1081.929
Zero-point vibrational energy (Hartree): 0.122423
Internal energy at 0 K (Hartree): -475.02267
Internal energy at 298.15 K (Hartree): -475.014049
Enthalpy at 298.15 K (Hartree): -475.013105
Free energy at 298.15 K (Hartree): -475.056449
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1574.6089612091
Atomization energy at 298.15 K (kcal/mol): -1583.419187569
Atomization enthalpy at 298.15 K (kcal/mol): -1592.309107572
Atomization free energy at 298.15 K (kcal/mol): -1465.786977938