Molecule SMILES: O=C1OC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.14849, 1.24272, 1.1472
Dipole moment mu (Debye): 2.4004
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1050.1779
Zero-point vibrational energy (Hartree): 0.112529
Internal energy at 0 K (Hartree): -457.743394
Internal energy at 298.15 K (Hartree): -457.736331
Enthalpy at 298.15 K (Hartree): -457.735386
Free energy at 298.15 K (Hartree): -457.775264
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1548.3075489831
Atomization energy at 298.15 K (kcal/mol): -1557.2075091301
Atomization enthalpy at 298.15 K (kcal/mol): -1565.503805619
Atomization free energy at 298.15 K (kcal/mol): -1445.2812388361