Molecule SMILES: CCC1CC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.34172, 1.12181, 0.95581
Dipole moment mu (Debye): 1.2255
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1420.5192
Zero-point vibrational energy (Hartree): 0.226747
Internal energy at 0 K (Hartree): -389.493533
Internal energy at 298.15 K (Hartree): -389.482645
Enthalpy at 298.15 K (Hartree): -389.4817
Free energy at 298.15 K (Hartree): -389.528794
Heat capacity at 298.15 K (cal/mol K): 41.237
Atomization energy at 0 K (kcal/mol): -2290.6651286901
Atomization energy at 298.15 K (kcal/mol): -2306.0516493701
Atomization enthalpy at 298.15 K (kcal/mol): -2320.277905909
Atomization free energy at 298.15 K (kcal/mol): -2123.4239400461