Molecule SMILES: COCc1[nH]ccn1
Rotational constants A, B, C (GHz): 7.02613, 1.18077, 1.02682
Dipole moment mu (Debye): 3.2083
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1123.4214
Zero-point vibrational energy (Hartree): 0.131915
Internal energy at 0 K (Hartree): -379.948142
Internal energy at 298.15 K (Hartree): -379.940371
Enthalpy at 298.15 K (Hartree): -379.939427
Free energy at 298.15 K (Hartree): -379.9814
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1556.094935673
Atomization energy at 298.15 K (kcal/mol): -1565.4385446831
Atomization enthalpy at 298.15 K (kcal/mol): -1574.329092195
Atomization free energy at 298.15 K (kcal/mol): -1449.5915981571