Molecule SMILES: Cc1ncn(n1)CC=O
Rotational constants A, B, C (GHz): 4.3918, 0.90834, 0.79423
Dipole moment mu (Debye): 1.4384
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1403.1994
Zero-point vibrational energy (Hartree): 0.123864
Internal energy at 0 K (Hartree): -434.103876
Internal energy at 298.15 K (Hartree): -434.095115
Enthalpy at 298.15 K (Hartree): -434.094171
Free energy at 298.15 K (Hartree): -434.139395
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1601.367199987
Atomization energy at 298.15 K (kcal/mol): -1610.0895750871
Atomization enthalpy at 298.15 K (kcal/mol): -1618.97949509
Atomization free energy at 298.15 K (kcal/mol): -1493.532915882