Molecule SMILES: COC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.57758, 1.36671, 1.30905
Dipole moment mu (Debye): 1.9953
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 950.1554
Zero-point vibrational energy (Hartree): 0.118382
Internal energy at 0 K (Hartree): -399.718553
Internal energy at 298.15 K (Hartree): -399.711298
Enthalpy at 298.15 K (Hartree): -399.710354
Free energy at 298.15 K (Hartree): -399.750386
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1424.296710367
Atomization energy at 298.15 K (kcal/mol): -1433.075561277
Atomization enthalpy at 298.15 K (kcal/mol): -1441.373112784
Atomization free energy at 298.15 K (kcal/mol): -1323.636736659