Molecule SMILES: O=CC1COCCN1
Rotational constants A, B, C (GHz): 4.10957, 1.53937, 1.246
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 967.087
Zero-point vibrational energy (Hartree): 0.143541
Internal energy at 0 K (Hartree): -400.996064
Internal energy at 298.15 K (Hartree): -400.988712
Enthalpy at 298.15 K (Hartree): -400.987767
Free energy at 298.15 K (Hartree): -401.027829
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1598.0947405521
Atomization energy at 298.15 K (kcal/mol): -1608.5898285771
Atomization enthalpy at 298.15 K (kcal/mol): -1618.072744585
Atomization free energy at 298.15 K (kcal/mol): -1484.0211344601