Molecule SMILES: COC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.77124, 1.50955, 1.10367
Dipole moment mu (Debye): 3.7918
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1116.56
Zero-point vibrational energy (Hartree): 0.147586
Internal energy at 0 K (Hartree): -439.069961
Internal energy at 298.15 K (Hartree): -439.061672
Enthalpy at 298.15 K (Hartree): -439.060728
Free energy at 298.15 K (Hartree): -439.10309
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1740.617722177
Atomization energy at 298.15 K (kcal/mol): -1751.414014522
Atomization enthalpy at 298.15 K (kcal/mol): -1761.489926535
Atomization free energy at 298.15 K (kcal/mol): -1618.272919956