Molecule SMILES: CC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.85049, 2.16585, 1.47915
Dipole moment mu (Debye): 1.0519
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 908.7699
Zero-point vibrational energy (Hartree): 0.166701
Internal energy at 0 K (Hartree): -365.043934
Internal energy at 298.15 K (Hartree): -365.036253
Enthalpy at 298.15 K (Hartree): -365.035308
Free energy at 298.15 K (Hartree): -365.076492
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1764.466829231
Atomization energy at 298.15 K (kcal/mol): -1776.533199792
Atomization enthalpy at 298.15 K (kcal/mol): -1787.20210781
Atomization free energy at 298.15 K (kcal/mol): -1637.775899676