Molecule SMILES: CC1C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 4.22917, 1.8157, 1.53013
Dipole moment mu (Debye): 1.8795
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 891.8071
Zero-point vibrational energy (Hartree): 0.152643
Internal energy at 0 K (Hartree): -347.721753
Internal energy at 298.15 K (Hartree): -347.714428
Enthalpy at 298.15 K (Hartree): -347.713484
Free energy at 298.15 K (Hartree): -347.752817
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1711.24214336
Atomization energy at 298.15 K (kcal/mol): -1722.6439818901
Atomization enthalpy at 298.15 K (kcal/mol): -1732.720521412
Atomization free energy at 298.15 K (kcal/mol): -1590.607303164