Molecule SMILES: CCn1ccc(c1C)O
Rotational constants A, B, C (GHz): 2.85377, 1.26383, 0.95689
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1276.0031
Zero-point vibrational energy (Hartree): 0.169976
Internal energy at 0 K (Hartree): -403.188371
Internal energy at 298.15 K (Hartree): -403.178413
Enthalpy at 298.15 K (Hartree): -403.177469
Free energy at 298.15 K (Hartree): -403.223473
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -1951.2542957161
Atomization energy at 298.15 K (kcal/mol): -1962.781008537
Atomization enthalpy at 298.15 K (kcal/mol): -1974.04291256
Atomization free energy at 298.15 K (kcal/mol): -1817.032630652