Molecule SMILES: O=C1C2C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.34096, 2.03446, 1.82329
Dipole moment mu (Debye): 2.778
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 771.7977
Zero-point vibrational energy (Hartree): 0.103629
Internal energy at 0 K (Hartree): -436.640422
Internal energy at 298.15 K (Hartree): -436.63494
Enthalpy at 298.15 K (Hartree): -436.633996
Free energy at 298.15 K (Hartree): -436.670203
Heat capacity at 298.15 K (cal/mol K): 22.947
Atomization energy at 0 K (kcal/mol): -1471.7633736541
Atomization energy at 298.15 K (kcal/mol): -1480.766872786
Atomization enthalpy at 298.15 K (kcal/mol): -1488.470800779
Atomization free energy at 298.15 K (kcal/mol): -1374.0595948451