Molecule SMILES: CC1(CC1)C1CCC1O
Rotational constants A, B, C (GHz): 2.34106, 1.45935, 1.15285
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1193.6452
Zero-point vibrational energy (Hartree): 0.205686
Internal energy at 0 K (Hartree): -388.267119
Internal energy at 298.15 K (Hartree): -388.257834
Enthalpy at 298.15 K (Hartree): -388.25689
Free energy at 298.15 K (Hartree): -388.300715
Heat capacity at 298.15 K (cal/mol K): 36.738
Atomization energy at 0 K (kcal/mol): -2148.930925878
Atomization energy at 298.15 K (kcal/mol): -2163.5462379971
Atomization enthalpy at 298.15 K (kcal/mol): -2176.587130035
Atomization free energy at 298.15 K (kcal/mol): -1994.0158965211