Molecule SMILES: CCC1C(C)COC1C
Rotational constants A, B, C (GHz): 2.04469, 1.37894, 1.05234
Dipole moment mu (Debye): 1.546
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1320.7937
Zero-point vibrational energy (Hartree): 0.229255
Internal energy at 0 K (Hartree): -389.507168
Internal energy at 298.15 K (Hartree): -389.497059
Enthalpy at 298.15 K (Hartree): -389.496115
Free energy at 298.15 K (Hartree): -389.541753
Heat capacity at 298.15 K (cal/mol K): 38.574
Atomization energy at 0 K (kcal/mol): -2299.221213905
Atomization energy at 298.15 K (kcal/mol): -2315.0965640961
Atomization enthalpy at 298.15 K (kcal/mol): -2329.323448144
Atomization free energy at 298.15 K (kcal/mol): -2131.5558291771