Molecule SMILES: CC1C=CC=CCC1O
Rotational constants A, B, C (GHz): 2.35046, 1.54439, 1.18345
Dipole moment mu (Debye): 1.3914
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1148.4153
Zero-point vibrational energy (Hartree): 0.183711
Internal energy at 0 K (Hartree): -387.10634
Internal energy at 298.15 K (Hartree): -387.097575
Enthalpy at 298.15 K (Hartree): -387.096631
Free energy at 298.15 K (Hartree): -387.139485
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -2048.3832762811
Atomization energy at 298.15 K (kcal/mol): -2061.5477875921
Atomization enthalpy at 298.15 K (kcal/mol): -2073.40268762
Atomization free energy at 298.15 K (kcal/mol): -1906.5562021371