Molecule SMILES: CCC12CC(CC1)C2C
Rotational constants A, B, C (GHz): 2.46632, 1.35364, 1.18421
Dipole moment mu (Debye): 0.1527
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3584
Electronic spatial extent r2 (Bohr^2): 1243.4116
Zero-point vibrational energy (Hartree): 0.230764
Internal energy at 0 K (Hartree): -352.362824
Internal energy at 298.15 K (Hartree): -352.353731
Enthalpy at 298.15 K (Hartree): -352.352787
Free energy at 298.15 K (Hartree): -352.396151
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -2345.319907572
Atomization energy at 298.15 K (kcal/mol): -2361.8334344161
Atomization enthalpy at 298.15 K (kcal/mol): -2376.060318464
Atomization free energy at 298.15 K (kcal/mol): -2177.121140194