Molecule SMILES: C(CO)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 5.91187, 0.78679, 0.70967
Dipole moment mu (Debye): 2.5004
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1512.2689
Zero-point vibrational energy (Hartree): 0.126226
Internal energy at 0 K (Hartree): -467.358004
Internal energy at 298.15 K (Hartree): -467.349529
Enthalpy at 298.15 K (Hartree): -467.348585
Free energy at 298.15 K (Hartree): -467.392314
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1463.283844537
Atomization energy at 298.15 K (kcal/mol): -1472.1844321931
Atomization enthalpy at 298.15 K (kcal/mol): -1481.074352196
Atomization free energy at 298.15 K (kcal/mol): -1354.074688213