Molecule SMILES: CCC1C2OCC12O
Rotational constants A, B, C (GHz): 3.40569, 1.56326, 1.29468
Dipole moment mu (Debye): 1.1318
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1008.3019
Zero-point vibrational energy (Hartree): 0.152681
Internal energy at 0 K (Hartree): -384.889641
Internal energy at 298.15 K (Hartree): -384.881543
Enthalpy at 298.15 K (Hartree): -384.880599
Free energy at 298.15 K (Hartree): -384.922152
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1679.917521589
Atomization energy at 298.15 K (kcal/mol): -1690.8336681531
Atomization enthalpy at 298.15 K (kcal/mol): -1700.910207675
Atomization free energy at 298.15 K (kcal/mol): -1559.934663244