Molecule SMILES: COC1CCCC(=N)O1
Rotational constants A, B, C (GHz): 2.19169, 1.58663, 1.13105
Dipole moment mu (Debye): 2.8906
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1160.2264
Zero-point vibrational energy (Hartree): 0.172075
Internal energy at 0 K (Hartree): -440.306044
Internal energy at 298.15 K (Hartree): -440.297109
Enthalpy at 298.15 K (Hartree): -440.296165
Free energy at 298.15 K (Hartree): -440.340562
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1888.4193095101
Atomization energy at 298.15 K (kcal/mol): -1900.5873365291
Atomization enthalpy at 298.15 K (kcal/mol): -1911.849240552
Atomization free energy at 298.15 K (kcal/mol): -1753.5751555181