Molecule SMILES: CCC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.06716, 1.26543, 1.12429
Dipole moment mu (Debye): 1.6167
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3491
Electronic spatial extent r2 (Bohr^2): 1145.9081
Zero-point vibrational energy (Hartree): 0.176613
Internal energy at 0 K (Hartree): -348.972257
Internal energy at 298.15 K (Hartree): -348.963734
Enthalpy at 298.15 K (Hartree): -348.96279
Free energy at 298.15 K (Hartree): -349.00557
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1868.0930379821
Atomization energy at 298.15 K (kcal/mol): -1880.5202262181
Atomization enthalpy at 298.15 K (kcal/mol): -1891.78275775
Atomization free energy at 298.15 K (kcal/mol): -1735.498503755