Molecule SMILES: CC12CC3C(OC13)C=C2
Rotational constants A, B, C (GHz): 2.82411, 1.84262, 1.67444
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 920.2802
Zero-point vibrational energy (Hartree): 0.160801
Internal energy at 0 K (Hartree): -385.854624
Internal energy at 298.15 K (Hartree): -385.847711
Enthalpy at 298.15 K (Hartree): -385.846766
Free energy at 298.15 K (Hartree): -385.885299
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1890.7718407511
Atomization energy at 298.15 K (kcal/mol): -1903.3213932421
Atomization enthalpy at 298.15 K (kcal/mol): -1913.989673751
Atomization free energy at 298.15 K (kcal/mol): -1760.765781149