Molecule SMILES: Cc1c2c(co1)ocn2
Rotational constants A, B, C (GHz): 3.53586, 1.63449, 1.12562
Dipole moment mu (Debye): 0.5008
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1004.2455
Zero-point vibrational energy (Hartree): 0.102854
Internal energy at 0 K (Hartree): -436.714636
Internal energy at 298.15 K (Hartree): -436.707812
Enthalpy at 298.15 K (Hartree): -436.706868
Free energy at 298.15 K (Hartree): -436.746031
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1518.33332658
Atomization energy at 298.15 K (kcal/mol): -1526.494708634
Atomization enthalpy at 298.15 K (kcal/mol): -1534.198636627
Atomization free energy at 298.15 K (kcal/mol): -1421.642347297