Molecule SMILES: Cc1[nH]c2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.4003, 1.32481, 1.07094
Dipole moment mu (Debye): 2.7905
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1054.6258
Zero-point vibrational energy (Hartree): 0.103797
Internal energy at 0 K (Hartree): -432.911158
Internal energy at 298.15 K (Hartree): -432.904173
Enthalpy at 298.15 K (Hartree): -432.903229
Free energy at 298.15 K (Hartree): -432.942897
Heat capacity at 298.15 K (cal/mol K): 25.988
Atomization energy at 0 K (kcal/mol): -1480.777540439
Atomization energy at 298.15 K (kcal/mol): -1488.837266035
Atomization enthalpy at 298.15 K (kcal/mol): -1496.541194028
Atomization free energy at 298.15 K (kcal/mol): -1383.942234086