Molecule SMILES: COCc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 6.26471, 0.80288, 0.7205
Dipole moment mu (Debye): 2.4743
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1558.2259
Zero-point vibrational energy (Hartree): 0.148509
Internal energy at 0 K (Hartree): -435.291893
Internal energy at 298.15 K (Hartree): -435.282556
Enthalpy at 298.15 K (Hartree): -435.281612
Free energy at 298.15 K (Hartree): -435.326997
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1719.0069397261
Atomization energy at 298.15 K (kcal/mol): -1729.1449751301
Atomization enthalpy at 298.15 K (kcal/mol): -1739.220887143
Atomization free energy at 298.15 K (kcal/mol): -1597.5412776141