Molecule SMILES: Cn1cc(n(c1=O)C)O
Rotational constants A, B, C (GHz): 2.61897, 1.58789, 1.00105
Dipole moment mu (Debye): 4.303
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1149.5343
Zero-point vibrational energy (Hartree): 0.135352
Internal energy at 0 K (Hartree): -455.198044
Internal energy at 298.15 K (Hartree): -455.188531
Enthalpy at 298.15 K (Hartree): -455.187587
Free energy at 298.15 K (Hartree): -455.232346
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1672.38678608
Atomization energy at 298.15 K (kcal/mol): -1681.525827156
Atomization enthalpy at 298.15 K (kcal/mol): -1691.008743164
Atomization free energy at 298.15 K (kcal/mol): -1557.155425883