Molecule SMILES: COC1C2NC1(C)C2=O
Rotational constants A, B, C (GHz): 2.87935, 1.28581, 1.0751
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1178.3981
Zero-point vibrational energy (Hartree): 0.145872
Internal energy at 0 K (Hartree): -439.018472
Internal energy at 298.15 K (Hartree): -439.009492
Enthalpy at 298.15 K (Hartree): -439.008548
Free energy at 298.15 K (Hartree): -439.052315
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1708.307911276
Atomization energy at 298.15 K (kcal/mol): -1718.6705949021
Atomization enthalpy at 298.15 K (kcal/mol): -1728.746506915
Atomization free energy at 298.15 K (kcal/mol): -1586.4111504811