Molecule SMILES: CCc1cc(cn1C)O
Rotational constants A, B, C (GHz): 2.81707, 1.16332, 0.88576
Dipole moment mu (Debye): 1.9281
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1352.9224
Zero-point vibrational energy (Hartree): 0.170325
Internal energy at 0 K (Hartree): -403.18378
Internal energy at 298.15 K (Hartree): -403.173868
Enthalpy at 298.15 K (Hartree): -403.172923
Free energy at 298.15 K (Hartree): -403.218836
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1948.3734018971
Atomization energy at 298.15 K (kcal/mol): -1959.9289801321
Atomization enthalpy at 298.15 K (kcal/mol): -1971.190256646
Atomization free energy at 298.15 K (kcal/mol): -1814.1228714191