Molecule SMILES: Cc1c[nH]c2c1ocn2
Rotational constants A, B, C (GHz): 3.32218, 1.67574, 1.12162
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1022.8865
Zero-point vibrational energy (Hartree): 0.115375
Internal energy at 0 K (Hartree): -416.851356
Internal energy at 298.15 K (Hartree): -416.844155
Enthalpy at 298.15 K (Hartree): -416.843211
Free energy at 298.15 K (Hartree): -416.882949
Heat capacity at 298.15 K (cal/mol K): 27.417
Atomization energy at 0 K (kcal/mol): -1591.8554185651
Atomization energy at 298.15 K (kcal/mol): -1600.6687824701
Atomization enthalpy at 298.15 K (kcal/mol): -1608.965706468
Atomization free energy at 298.15 K (kcal/mol): -1488.551121931