Molecule SMILES: Cn1c(ncn1)CC=O
Rotational constants A, B, C (GHz): 3.11658, 1.29155, 1.00483
Dipole moment mu (Debye): 1.3912
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1150.9272
Zero-point vibrational energy (Hartree): 0.124985
Internal energy at 0 K (Hartree): -434.103166
Internal energy at 298.15 K (Hartree): -434.094641
Enthalpy at 298.15 K (Hartree): -434.093697
Free energy at 298.15 K (Hartree): -434.137563
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1600.921668597
Atomization energy at 298.15 K (kcal/mol): -1609.792135821
Atomization enthalpy at 298.15 K (kcal/mol): -1618.682055824
Atomization free energy at 298.15 K (kcal/mol): -1492.383319394