Molecule SMILES: CCC1(CC(C1)O)CC
Rotational constants A, B, C (GHz): 2.3253, 1.0837, 0.87991
Dipole moment mu (Debye): 1.5839
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1469.9552
Zero-point vibrational energy (Hartree): 0.227413
Internal energy at 0 K (Hartree): -389.48908
Internal energy at 298.15 K (Hartree): -389.478453
Enthalpy at 298.15 K (Hartree): -389.477509
Free energy at 298.15 K (Hartree): -389.524393
Heat capacity at 298.15 K (cal/mol K): 40.43
Atomization energy at 0 K (kcal/mol): -2287.8708311131
Atomization energy at 298.15 K (kcal/mol): -2303.4211316421
Atomization enthalpy at 298.15 K (kcal/mol): -2317.64801569
Atomization free energy at 298.15 K (kcal/mol): -2120.662272937