Molecule SMILES: COC1C2NC1C2C=O
Rotational constants A, B, C (GHz): 2.70383, 1.27916, 1.0082
Dipole moment mu (Debye): 2.4803
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1209.5182
Zero-point vibrational energy (Hartree): 0.146376
Internal energy at 0 K (Hartree): -438.994156
Internal energy at 298.15 K (Hartree): -438.985544
Enthalpy at 298.15 K (Hartree): -438.9846
Free energy at 298.15 K (Hartree): -439.028292
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1693.049402432
Atomization energy at 298.15 K (kcal/mol): -1703.6430093701
Atomization enthalpy at 298.15 K (kcal/mol): -1713.718921383
Atomization free energy at 298.15 K (kcal/mol): -1571.336501774