Molecule SMILES: CCc1cc([nH]c1C)O
Rotational constants A, B, C (GHz): 2.45693, 1.21217, 0.86516
Dipole moment mu (Debye): 0.834
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1377.9381
Zero-point vibrational energy (Hartree): 0.170075
Internal energy at 0 K (Hartree): -403.196553
Internal energy at 298.15 K (Hartree): -403.186526
Enthalpy at 298.15 K (Hartree): -403.185581
Free energy at 298.15 K (Hartree): -403.231686
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -1956.388574354
Atomization energy at 298.15 K (kcal/mol): -1967.8719890541
Atomization enthalpy at 298.15 K (kcal/mol): -1979.133265568
Atomization free energy at 298.15 K (kcal/mol): -1822.1863620691