Molecule SMILES: CC12NC1C1OC21CO
Rotational constants A, B, C (GHz): 3.00595, 1.42106, 1.11236
Dipole moment mu (Debye): 3.2385
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1112.5701
Zero-point vibrational energy (Hartree): 0.145945
Internal energy at 0 K (Hartree): -438.980374
Internal energy at 298.15 K (Hartree): -438.971954
Enthalpy at 298.15 K (Hartree): -438.97101
Free energy at 298.15 K (Hartree): -439.013105
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1684.401073394
Atomization energy at 298.15 K (kcal/mol): -1695.11516206
Atomization enthalpy at 298.15 K (kcal/mol): -1705.191074073
Atomization free energy at 298.15 K (kcal/mol): -1561.806522591