Molecule SMILES: C(CO)c1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.23385, 0.98679, 0.80178
Dipole moment mu (Debye): 2.4834
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1368.5114
Zero-point vibrational energy (Hartree): 0.125118
Internal energy at 0 K (Hartree): -471.196705
Internal energy at 298.15 K (Hartree): -471.187994
Enthalpy at 298.15 K (Hartree): -471.18705
Free energy at 298.15 K (Hartree): -471.231282
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1522.9423801851
Atomization energy at 298.15 K (kcal/mol): -1531.695503226
Atomization enthalpy at 298.15 K (kcal/mol): -1540.585423229
Atomization free energy at 298.15 K (kcal/mol): -1414.26095893