Molecule SMILES: CCC12CC1C(C)OC2
Rotational constants A, B, C (GHz): 3.83403, 1.05793, 0.95169
Dipole moment mu (Debye): 1.4979
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1360.9173
Zero-point vibrational energy (Hartree): 0.205905
Internal energy at 0 K (Hartree): -388.299033
Internal energy at 298.15 K (Hartree): -388.289751
Enthalpy at 298.15 K (Hartree): -388.288807
Free energy at 298.15 K (Hartree): -388.332799
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -2168.9572481041
Atomization energy at 298.15 K (kcal/mol): -2183.5744427501
Atomization enthalpy at 298.15 K (kcal/mol): -2196.615334788
Atomization free energy at 298.15 K (kcal/mol): -2014.1488952771