Molecule SMILES: Cc1c(n(cc1O)C)C
Rotational constants A, B, C (GHz): 2.39863, 1.50225, 0.93998
Dipole moment mu (Debye): 2.0063
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1266.0782
Zero-point vibrational energy (Hartree): 0.168873
Internal energy at 0 K (Hartree): -403.189764
Internal energy at 298.15 K (Hartree): -403.179089
Enthalpy at 298.15 K (Hartree): -403.178145
Free energy at 298.15 K (Hartree): -403.226424
Heat capacity at 298.15 K (cal/mol K): 37.183
Atomization energy at 0 K (kcal/mol): -1952.128415753
Atomization energy at 298.15 K (kcal/mol): -1963.205204621
Atomization enthalpy at 298.15 K (kcal/mol): -1974.467108644
Atomization free energy at 298.15 K (kcal/mol): -1818.884409711