Molecule SMILES: OC1COC2CCCC12
Rotational constants A, B, C (GHz): 2.51802, 1.63288, 1.14847
Dipole moment mu (Debye): 0.9424
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1112.5265
Zero-point vibrational energy (Hartree): 0.185387
Internal energy at 0 K (Hartree): -424.24381
Internal energy at 298.15 K (Hartree): -424.235778
Enthalpy at 298.15 K (Hartree): -424.234834
Free energy at 298.15 K (Hartree): -424.276562
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1997.9710857481
Atomization energy at 298.15 K (kcal/mol): -2011.594933647
Atomization enthalpy at 298.15 K (kcal/mol): -2023.449833675
Atomization free energy at 298.15 K (kcal/mol): -1855.641376895