Molecule SMILES: COC1C2NC2(C)C1=O
Rotational constants A, B, C (GHz): 3.1364, 1.2745, 1.00783
Dipole moment mu (Debye): 3.1755
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1212.8367
Zero-point vibrational energy (Hartree): 0.145387
Internal energy at 0 K (Hartree): -439.04018
Internal energy at 298.15 K (Hartree): -439.030913
Enthalpy at 298.15 K (Hartree): -439.029969
Free energy at 298.15 K (Hartree): -439.074502
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1721.9298766481
Atomization energy at 298.15 K (kcal/mol): -1732.112465191
Atomization enthalpy at 298.15 K (kcal/mol): -1742.188377204
Atomization free energy at 298.15 K (kcal/mol): -1600.333692664