Molecule SMILES: Cc1c(cn(n1)C)O
Rotational constants A, B, C (GHz): 3.66254, 1.76118, 1.20759
Dipole moment mu (Debye): 0.4839
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 983.0556
Zero-point vibrational energy (Hartree): 0.130173
Internal energy at 0 K (Hartree): -379.943101
Internal energy at 298.15 K (Hartree): -379.934561
Enthalpy at 298.15 K (Hartree): -379.933617
Free energy at 298.15 K (Hartree): -379.97645
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1552.931662804
Atomization energy at 298.15 K (kcal/mol): -1561.792717393
Atomization enthalpy at 298.15 K (kcal/mol): -1570.683264905
Atomization free energy at 298.15 K (kcal/mol): -1446.485428607