Molecule SMILES: O=CC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.54683, 1.6095, 1.24577
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 939.8618
Zero-point vibrational energy (Hartree): 0.098181
Internal energy at 0 K (Hartree): -436.547728
Internal energy at 298.15 K (Hartree): -436.540423
Enthalpy at 298.15 K (Hartree): -436.539479
Free energy at 298.15 K (Hartree): -436.579437
Heat capacity at 298.15 K (cal/mol K): 27.485
Atomization energy at 0 K (kcal/mol): -1413.5970544081
Atomization energy at 298.15 K (kcal/mol): -1421.456604633
Atomization enthalpy at 298.15 K (kcal/mol): -1429.160532626
Atomization free energy at 298.15 K (kcal/mol): -1317.103112951