Molecule SMILES: Cn1cnc(c1C=O)O
Rotational constants A, B, C (GHz): 2.5034, 1.72015, 1.02619
Dipole moment mu (Debye): 5.7802
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1087.7411
Zero-point vibrational energy (Hartree): 0.113946
Internal energy at 0 K (Hartree): -454.005675
Internal energy at 298.15 K (Hartree): -453.997801
Enthalpy at 298.15 K (Hartree): -453.996857
Free energy at 298.15 K (Hartree): -454.038188
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1552.016127173
Atomization energy at 298.15 K (kcal/mol): -1560.406550012
Atomization enthalpy at 298.15 K (kcal/mol): -1568.70347401
Atomization free energy at 298.15 K (kcal/mol): -1449.033115147