Molecule SMILES: OCC1OC11CNC1=O
Rotational constants A, B, C (GHz): 3.80177, 0.97837, 0.86826
Dipole moment mu (Debye): 4.0405
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1308.9539
Zero-point vibrational energy (Hartree): 0.123207
Internal energy at 0 K (Hartree): -475.006034
Internal energy at 298.15 K (Hartree): -474.997297
Enthalpy at 298.15 K (Hartree): -474.996352
Free energy at 298.15 K (Hartree): -475.040116
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1564.1697214851
Atomization energy at 298.15 K (kcal/mol): -1572.907156801
Atomization enthalpy at 298.15 K (kcal/mol): -1581.796449295
Atomization free energy at 298.15 K (kcal/mol): -1455.5378734411