Molecule SMILES: Cc1ncn(c(=O)n1)C
Rotational constants A, B, C (GHz): 3.38398, 1.42456, 1.01511
Dipole moment mu (Debye): 4.0932
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1139.7374
Zero-point vibrational energy (Hartree): 0.125141
Internal energy at 0 K (Hartree): -434.14672
Internal energy at 298.15 K (Hartree): -434.138366
Enthalpy at 298.15 K (Hartree): -434.137422
Free energy at 298.15 K (Hartree): -434.180058
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1628.252195583
Atomization energy at 298.15 K (kcal/mol): -1637.229966846
Atomization enthalpy at 298.15 K (kcal/mol): -1646.119886849
Atomization free energy at 298.15 K (kcal/mol): -1519.049314349