Molecule SMILES: CC1CCC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.13861, 1.5149, 1.13398
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1243.8475
Zero-point vibrational energy (Hartree): 0.228298
Internal energy at 0 K (Hartree): -389.519296
Internal energy at 298.15 K (Hartree): -389.50896
Enthalpy at 298.15 K (Hartree): -389.508016
Free energy at 298.15 K (Hartree): -389.553562
Heat capacity at 298.15 K (cal/mol K): 40.32
Atomization energy at 0 K (kcal/mol): -2306.8316430571
Atomization energy at 298.15 K (kcal/mol): -2322.5645487051
Atomization enthalpy at 298.15 K (kcal/mol): -2336.791432753
Atomization free energy at 298.15 K (kcal/mol): -2138.9660829581