Molecule SMILES: CC1CC2CC3COC123
Rotational constants A, B, C (GHz): 2.50767, 1.70736, 1.30948
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1070.0393
Zero-point vibrational energy (Hartree): 0.183413
Internal energy at 0 K (Hartree): -387.046163
Internal energy at 298.15 K (Hartree): -387.038211
Enthalpy at 298.15 K (Hartree): -387.037267
Free energy at 298.15 K (Hartree): -387.078428
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -2010.621667188
Atomization energy at 298.15 K (kcal/mol): -2024.2963433161
Atomization enthalpy at 298.15 K (kcal/mol): -2036.151243344
Atomization free energy at 298.15 K (kcal/mol): -1868.242385124