Molecule SMILES: CCC1C(C)C1(C)OC
Rotational constants A, B, C (GHz): 2.53098, 0.99544, 0.91966
Dipole moment mu (Debye): 1.1001
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1499.1125
Zero-point vibrational energy (Hartree): 0.225752
Internal energy at 0 K (Hartree): -389.478096
Internal energy at 298.15 K (Hartree): -389.466603
Enthalpy at 298.15 K (Hartree): -389.465659
Free energy at 298.15 K (Hartree): -389.514504
Heat capacity at 298.15 K (cal/mol K): 41.772
Atomization energy at 0 K (kcal/mol): -2280.9782722571
Atomization energy at 298.15 K (kcal/mol): -2295.9851499921
Atomization enthalpy at 298.15 K (kcal/mol): -2310.21203404
Atomization free energy at 298.15 K (kcal/mol): -2114.4568364361