Molecule SMILES: CCC1CC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.33188, 0.91162, 0.81139
Dipole moment mu (Debye): 1.8583
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1527.9215
Zero-point vibrational energy (Hartree): 0.203903
Internal energy at 0 K (Hartree): -388.261567
Internal energy at 298.15 K (Hartree): -388.251389
Enthalpy at 298.15 K (Hartree): -388.250445
Free energy at 298.15 K (Hartree): -388.297213
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -2145.4469959101
Atomization energy at 298.15 K (kcal/mol): -2159.5019424921
Atomization enthalpy at 298.15 K (kcal/mol): -2172.54283453
Atomization free energy at 298.15 K (kcal/mol): -1991.8183600031