Molecule SMILES: N#CC1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.10656, 1.20234, 1.10847
Dipole moment mu (Debye): 2.7093
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1065.9405
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -400.71569
Internal energy at 298.15 K (Hartree): -400.709112
Enthalpy at 298.15 K (Hartree): -400.708167
Free energy at 298.15 K (Hartree): -400.746737
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1655.327953915
Atomization energy at 298.15 K (kcal/mol): -1665.4214361801
Atomization enthalpy at 298.15 K (kcal/mol): -1674.310728674
Atomization free energy at 298.15 K (kcal/mol): -1545.3036634