Molecule SMILES: COCc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.01851, 1.1401, 1.04814
Dipole moment mu (Debye): 2.2211
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1113.6865
Zero-point vibrational energy (Hartree): 0.120463
Internal energy at 0 K (Hartree): -395.988737
Internal energy at 298.15 K (Hartree): -395.981183
Enthalpy at 298.15 K (Hartree): -395.980239
Free energy at 298.15 K (Hartree): -396.021735
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1432.964492184
Atomization energy at 298.15 K (kcal/mol): -1441.555090394
Atomization enthalpy at 298.15 K (kcal/mol): -1449.852641901
Atomization free energy at 298.15 K (kcal/mol): -1332.675376295