Molecule SMILES: CCC1(C)CCC(O)C1
Rotational constants A, B, C (GHz): 2.40414, 1.20077, 1.0827
Dipole moment mu (Debye): 1.3432
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1318.8552
Zero-point vibrational energy (Hartree): 0.229132
Internal energy at 0 K (Hartree): -389.51438
Internal energy at 298.15 K (Hartree): -389.504362
Enthalpy at 298.15 K (Hartree): -389.503418
Free energy at 298.15 K (Hartree): -389.548912
Heat capacity at 298.15 K (cal/mol K): 39.145
Atomization energy at 0 K (kcal/mol): -2303.7468088131
Atomization energy at 298.15 K (kcal/mol): -2319.6792623231
Atomization enthalpy at 298.15 K (kcal/mol): -2333.906146371
Atomization free energy at 298.15 K (kcal/mol): -2136.048166108