Molecule SMILES: N=C1OCC11CCCC1
Rotational constants A, B, C (GHz): 2.95114, 1.29618, 1.18643
Dipole moment mu (Debye): 2.4529
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1144.0238
Zero-point vibrational energy (Hartree): 0.17327
Internal energy at 0 K (Hartree): -403.167312
Internal energy at 298.15 K (Hartree): -403.159207
Enthalpy at 298.15 K (Hartree): -403.158262
Free energy at 298.15 K (Hartree): -403.201142
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1938.039583685
Atomization energy at 298.15 K (kcal/mol): -1950.729070683
Atomization enthalpy at 298.15 K (kcal/mol): -1961.990347197
Atomization free energy at 298.15 K (kcal/mol): -1803.019727173