Molecule SMILES: CC1(C)C2C3OCC1C23
Rotational constants A, B, C (GHz): 2.79925, 1.69842, 1.50383
Dipole moment mu (Debye): 1.4956
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 997.8754
Zero-point vibrational energy (Hartree): 0.183534
Internal energy at 0 K (Hartree): -387.066064
Internal energy at 298.15 K (Hartree): -387.058299
Enthalpy at 298.15 K (Hartree): -387.057355
Free energy at 298.15 K (Hartree): -387.097538
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -2023.109723797
Atomization energy at 298.15 K (kcal/mol): -2036.901744108
Atomization enthalpy at 298.15 K (kcal/mol): -2048.756644136
Atomization free energy at 298.15 K (kcal/mol): -1880.234082114