Molecule SMILES: CCC1(CCCO1)CC
Rotational constants A, B, C (GHz): 1.78825, 1.55773, 1.13577
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1288.1897
Zero-point vibrational energy (Hartree): 0.228752
Internal energy at 0 K (Hartree): -389.51401
Internal energy at 298.15 K (Hartree): -389.50375
Enthalpy at 298.15 K (Hartree): -389.502806
Free energy at 298.15 K (Hartree): -389.5493
Heat capacity at 298.15 K (cal/mol K): 38.584
Atomization energy at 0 K (kcal/mol): -2303.514630483
Atomization energy at 298.15 K (kcal/mol): -2319.2952268151
Atomization enthalpy at 298.15 K (kcal/mol): -2333.522110863
Atomization free energy at 298.15 K (kcal/mol): -2136.2916396001