Molecule SMILES: CC1(C)OC2C3CC1C23
Rotational constants A, B, C (GHz): 2.94105, 1.67399, 1.49431
Dipole moment mu (Debye): 1.4419
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 999.666
Zero-point vibrational energy (Hartree): 0.183163
Internal energy at 0 K (Hartree): -387.070773
Internal energy at 298.15 K (Hartree): -387.062901
Enthalpy at 298.15 K (Hartree): -387.061956
Free energy at 298.15 K (Hartree): -387.102411
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -2026.064663678
Atomization energy at 298.15 K (kcal/mol): -2039.789540526
Atomization enthalpy at 298.15 K (kcal/mol): -2051.643813045
Atomization free energy at 298.15 K (kcal/mol): -1883.291933471