Molecule SMILES: CCCc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.24249, 0.79063, 0.6995
Dipole moment mu (Debye): 0.8187
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1649.0217
Zero-point vibrational energy (Hartree): 0.170933
Internal energy at 0 K (Hartree): -403.192499
Internal energy at 298.15 K (Hartree): -403.182871
Enthalpy at 298.15 K (Hartree): -403.181927
Free energy at 298.15 K (Hartree): -403.227574
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -1953.8446528681
Atomization energy at 298.15 K (kcal/mol): -1965.5784436591
Atomization enthalpy at 298.15 K (kcal/mol): -1976.840347682
Atomization free energy at 298.15 K (kcal/mol): -1819.6060450611