Molecule SMILES: O=CCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.60091, 1.12038, 0.99954
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1198.2095
Zero-point vibrational energy (Hartree): 0.133762
Internal energy at 0 K (Hartree): -421.753383
Internal energy at 298.15 K (Hartree): -421.745382
Enthalpy at 298.15 K (Hartree): -421.744438
Free energy at 298.15 K (Hartree): -421.787061
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1690.908969233
Atomization energy at 298.15 K (kcal/mol): -1700.9980589351
Atomization enthalpy at 298.15 K (kcal/mol): -1710.480974943
Atomization free energy at 298.15 K (kcal/mol): -1575.9022572581