Molecule SMILES: CCC1C(C)C2OCC12
Rotational constants A, B, C (GHz): 2.54435, 1.3358, 1.09487
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1241.6364
Zero-point vibrational energy (Hartree): 0.205944
Internal energy at 0 K (Hartree): -388.261138
Internal energy at 298.15 K (Hartree): -388.251872
Enthalpy at 298.15 K (Hartree): -388.250928
Free energy at 298.15 K (Hartree): -388.295375
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -2145.1777945491
Atomization energy at 298.15 K (kcal/mol): -2159.8050293391
Atomization enthalpy at 298.15 K (kcal/mol): -2172.845921377
Atomization free energy at 298.15 K (kcal/mol): -1990.6649984611