Molecule SMILES: c1c(nn[nH]1)CCC=O
Rotational constants A, B, C (GHz): 6.35566, 0.69075, 0.65648
Dipole moment mu (Debye): 4.4922
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1618.6018
Zero-point vibrational energy (Hartree): 0.124649
Internal energy at 0 K (Hartree): -434.076011
Internal energy at 298.15 K (Hartree): -434.06759
Enthalpy at 298.15 K (Hartree): -434.066646
Free energy at 298.15 K (Hartree): -434.111173
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1583.8816617021
Atomization energy at 298.15 K (kcal/mol): -1592.817389862
Atomization enthalpy at 298.15 K (kcal/mol): -1601.707309865
Atomization free energy at 298.15 K (kcal/mol): -1475.8233568841