Molecule SMILES: O=C1OC2CC11CCC21
Rotational constants A, B, C (GHz): 2.46222, 2.15851, 1.60195
Dipole moment mu (Debye): 4.1318
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 886.8198
Zero-point vibrational energy (Hartree): 0.137945
Internal energy at 0 K (Hartree): -421.771378
Internal energy at 298.15 K (Hartree): -421.764902
Enthalpy at 298.15 K (Hartree): -421.763958
Free energy at 298.15 K (Hartree): -421.801933
Heat capacity at 298.15 K (cal/mol K): 27.045
Atomization energy at 0 K (kcal/mol): -1702.2009936881
Atomization energy at 298.15 K (kcal/mol): -1713.247034615
Atomization enthalpy at 298.15 K (kcal/mol): -1722.729950623
Atomization free energy at 298.15 K (kcal/mol): -1585.234571106