Molecule SMILES: c1n[nH]c(=O)n1C2CC2
Rotational constants A, B, C (GHz): 3.22498, 1.35827, 1.03515
Dipole moment mu (Debye): 2.8012
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1126.8306
Zero-point vibrational energy (Hartree): 0.126289
Internal energy at 0 K (Hartree): -434.088365
Internal energy at 298.15 K (Hartree): -434.080624
Enthalpy at 298.15 K (Hartree): -434.07968
Free energy at 298.15 K (Hartree): -434.12172
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1591.633907888
Atomization energy at 298.15 K (kcal/mol): -1600.996342168
Atomization enthalpy at 298.15 K (kcal/mol): -1609.886262171
Atomization free energy at 298.15 K (kcal/mol): -1482.441694307