Molecule SMILES: COCc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.48017, 1.03181, 0.8083
Dipole moment mu (Debye): 4.0921
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1365.5827
Zero-point vibrational energy (Hartree): 0.124603
Internal energy at 0 K (Hartree): -471.187578
Internal energy at 298.15 K (Hartree): -471.178841
Enthalpy at 298.15 K (Hartree): -471.177897
Free energy at 298.15 K (Hartree): -471.222233
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1517.2151055421
Atomization energy at 298.15 K (kcal/mol): -1525.951913349
Atomization enthalpy at 298.15 K (kcal/mol): -1534.841833352
Atomization free energy at 298.15 K (kcal/mol): -1408.582629989