Molecule SMILES: CCC12C(C)C1C1OC21
Rotational constants A, B, C (GHz): 2.37851, 1.436, 1.19626
Dipole moment mu (Debye): 1.9034
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1175.3357
Zero-point vibrational energy (Hartree): 0.180702
Internal energy at 0 K (Hartree): -387.012467
Internal energy at 298.15 K (Hartree): -387.003348
Enthalpy at 298.15 K (Hartree): -387.002404
Free energy at 298.15 K (Hartree): -387.046273
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1989.4771239241
Atomization energy at 298.15 K (kcal/mol): -2002.4194970491
Atomization enthalpy at 298.15 K (kcal/mol): -2014.274397077
Atomization free energy at 298.15 K (kcal/mol): -1848.0648332291