Molecule SMILES: Cc1noc(=O)n1C
Rotational constants A, B, C (GHz): 3.46801, 2.16202, 1.35448
Dipole moment mu (Debye): 5.7322
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 861.802
Zero-point vibrational energy (Hartree): 0.10698
Internal energy at 0 K (Hartree): -415.893213
Internal energy at 298.15 K (Hartree): -415.885614
Enthalpy at 298.15 K (Hartree): -415.88467
Free energy at 298.15 K (Hartree): -415.9252
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1385.293260963
Atomization energy at 298.15 K (kcal/mol): -1392.967068524
Atomization enthalpy at 298.15 K (kcal/mol): -1400.671624026
Atomization free energy at 298.15 K (kcal/mol): -1291.107297608