Molecule SMILES: CCn1c(ccc1O)C
Rotational constants A, B, C (GHz): 1.95362, 1.8317, 1.02798
Dipole moment mu (Debye): 1.0618
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1202.0315
Zero-point vibrational energy (Hartree): 0.170441
Internal energy at 0 K (Hartree): -403.191588
Internal energy at 298.15 K (Hartree): -403.181919
Enthalpy at 298.15 K (Hartree): -403.180975
Free energy at 298.15 K (Hartree): -403.226022
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -1953.2729921691
Atomization energy at 298.15 K (kcal/mol): -1964.9810550911
Atomization enthalpy at 298.15 K (kcal/mol): -1976.242959114
Atomization free energy at 298.15 K (kcal/mol): -1818.632151093