Molecule SMILES: OCCN1CCC1C=O
Rotational constants A, B, C (GHz): 3.29105, 0.8971, 0.74623
Dipole moment mu (Debye): 3.2573
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1510.2627
Zero-point vibrational energy (Hartree): 0.169228
Internal energy at 0 K (Hartree): -440.258222
Internal energy at 298.15 K (Hartree): -440.248448
Enthalpy at 298.15 K (Hartree): -440.247504
Free energy at 298.15 K (Hartree): -440.293927
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1858.410574112
Atomization energy at 298.15 K (kcal/mol): -1870.0521210801
Atomization enthalpy at 298.15 K (kcal/mol): -1881.314025103
Atomization free energy at 298.15 K (kcal/mol): -1724.311273303