Molecule SMILES: COCCCN1CC1C
Rotational constants A, B, C (GHz): 5.26401, 0.52849, 0.50384
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 2265.7331
Zero-point vibrational energy (Hartree): 0.215237
Internal energy at 0 K (Hartree): -405.507207
Internal energy at 298.15 K (Hartree): -405.496154
Enthalpy at 298.15 K (Hartree): -405.495209
Free energy at 298.15 K (Hartree): -405.544707
Heat capacity at 298.15 K (cal/mol K): 38.776
Atomization energy at 0 K (kcal/mol): -2150.641515412
Atomization energy at 298.15 K (kcal/mol): -2165.035316854
Atomization enthalpy at 298.15 K (kcal/mol): -2178.668577388
Atomization free energy at 298.15 K (kcal/mol): -1991.1826933861