Molecule SMILES: CCC1(O)C2CC1OC2
Rotational constants A, B, C (GHz): 3.04172, 1.39491, 1.26347
Dipole moment mu (Debye): 1.5174
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1106.8352
Zero-point vibrational energy (Hartree): 0.183558
Internal energy at 0 K (Hartree): -424.20787
Internal energy at 298.15 K (Hartree): -424.199663
Enthalpy at 298.15 K (Hartree): -424.198719
Free energy at 298.15 K (Hartree): -424.240331
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1975.4184122881
Atomization energy at 298.15 K (kcal/mol): -1988.932446112
Atomization enthalpy at 298.15 K (kcal/mol): -2000.78734614
Atomization free energy at 298.15 K (kcal/mol): -1832.9060983161