Molecule SMILES: C1C2CC3OC3C=CC12
Rotational constants A, B, C (GHz): 3.05862, 1.57923, 1.17199
Dipole moment mu (Debye): 2.1367
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1061.5471
Zero-point vibrational energy (Hartree): 0.161722
Internal energy at 0 K (Hartree): -385.864786
Internal energy at 298.15 K (Hartree): -385.857646
Enthalpy at 298.15 K (Hartree): -385.856702
Free energy at 298.15 K (Hartree): -385.896024
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1897.148587209
Atomization energy at 298.15 K (kcal/mol): -1909.555695157
Atomization enthalpy at 298.15 K (kcal/mol): -1920.224603175
Atomization free energy at 298.15 K (kcal/mol): -1767.4958151741