Molecule SMILES: O=CC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.01689, 1.69997, 1.4854
Dipole moment mu (Debye): 3.3729
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 923.7018
Zero-point vibrational energy (Hartree): 0.136847
Internal energy at 0 K (Hartree): -421.797647
Internal energy at 298.15 K (Hartree): -421.790637
Enthalpy at 298.15 K (Hartree): -421.789693
Free energy at 298.15 K (Hartree): -421.829308
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1718.685027609
Atomization energy at 298.15 K (kcal/mol): -1729.3959787301
Atomization enthalpy at 298.15 K (kcal/mol): -1738.878894738
Atomization free energy at 298.15 K (kcal/mol): -1602.412629981