Molecule SMILES: Cc1cnc(c(n1)C)O
Rotational constants A, B, C (GHz): 3.04616, 1.41168, 0.97625
Dipole moment mu (Debye): 0.7097
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1190.153
Zero-point vibrational energy (Hartree): 0.136186
Internal energy at 0 K (Hartree): -418.086179
Internal energy at 298.15 K (Hartree): -418.077634
Enthalpy at 298.15 K (Hartree): -418.076689
Free energy at 298.15 K (Hartree): -418.119506
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1738.8663445581
Atomization energy at 298.15 K (kcal/mol): -1748.613441855
Atomization enthalpy at 298.15 K (kcal/mol): -1758.095730354
Atomization free energy at 298.15 K (kcal/mol): -1623.279186758