Molecule SMILES: CCC1(CCC1O)OC
Rotational constants A, B, C (GHz): 1.9168, 1.41423, 1.21426
Dipole moment mu (Debye): 1.5015
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1233.9919
Zero-point vibrational energy (Hartree): 0.203487
Internal energy at 0 K (Hartree): -425.408989
Internal energy at 298.15 K (Hartree): -425.398506
Enthalpy at 298.15 K (Hartree): -425.397562
Free energy at 298.15 K (Hartree): -425.443909
Heat capacity at 298.15 K (cal/mol K): 38.988
Atomization energy at 0 K (kcal/mol): -2101.2797749451
Atomization energy at 298.15 K (kcal/mol): -2115.1427037731
Atomization enthalpy at 298.15 K (kcal/mol): -2128.183595811
Atomization free energy at 298.15 K (kcal/mol): -1946.9395438321