Molecule SMILES: N#CC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.38069, 1.55726, 1.49064
Dipole moment mu (Debye): 5.1291
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1006.2036
Zero-point vibrational energy (Hartree): 0.15037
Internal energy at 0 K (Hartree): -401.95532
Internal energy at 298.15 K (Hartree): -401.947688
Enthalpy at 298.15 K (Hartree): -401.946744
Free energy at 298.15 K (Hartree): -401.987566
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1805.355315671
Atomization energy at 298.15 K (kcal/mol): -1816.5645089381
Atomization enthalpy at 298.15 K (kcal/mol): -1826.640420951
Atomization free energy at 298.15 K (kcal/mol): -1682.7124466751