Molecule SMILES: CCC1CC2OC1C2O
Rotational constants A, B, C (GHz): 3.44669, 1.08042, 0.99476
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1292.6237
Zero-point vibrational energy (Hartree): 0.183539
Internal energy at 0 K (Hartree): -424.204999
Internal energy at 298.15 K (Hartree): -424.196614
Enthalpy at 298.15 K (Hartree): -424.19567
Free energy at 298.15 K (Hartree): -424.23789
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1973.6168339491
Atomization energy at 298.15 K (kcal/mol): -1987.0191711711
Atomization enthalpy at 298.15 K (kcal/mol): -1998.874071199
Atomization free energy at 298.15 K (kcal/mol): -1831.3743488471