Molecule SMILES: C1OC1C12CCC1CO2
Rotational constants A, B, C (GHz): 3.11784, 1.37981, 1.17863
Dipole moment mu (Debye): 0.7894
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1103.9246
Zero-point vibrational energy (Hartree): 0.159399
Internal energy at 0 K (Hartree): -422.966693
Internal energy at 298.15 K (Hartree): -422.958753
Enthalpy at 298.15 K (Hartree): -422.957808
Free energy at 298.15 K (Hartree): -422.999665
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1824.4202941091
Atomization energy at 298.15 K (kcal/mol): -1836.3247673481
Atomization enthalpy at 298.15 K (kcal/mol): -1846.993047857
Atomization free energy at 298.15 K (kcal/mol): -1695.599599008