Molecule SMILES: CCC12CC1(O)COC2
Rotational constants A, B, C (GHz): 2.42172, 1.45735, 1.09601
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1190.3282
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -424.219432
Internal energy at 298.15 K (Hartree): -424.210348
Enthalpy at 298.15 K (Hartree): -424.209404
Free energy at 298.15 K (Hartree): -424.252922
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1982.6736713461
Atomization energy at 298.15 K (kcal/mol): -1995.6373797771
Atomization enthalpy at 298.15 K (kcal/mol): -2007.4922798051
Atomization free energy at 298.15 K (kcal/mol): -1840.8070641351