Molecule SMILES: N#CC1OC11CC=CC1
Rotational constants A, B, C (GHz): 3.82989, 1.15795, 1.00218
Dipole moment mu (Debye): 3.9837
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1166.3986
Zero-point vibrational energy (Hartree): 0.124288
Internal energy at 0 K (Hartree): -400.751725
Internal energy at 298.15 K (Hartree): -400.74393
Enthalpy at 298.15 K (Hartree): -400.742986
Free energy at 298.15 K (Hartree): -400.784811
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1677.94024073
Atomization energy at 298.15 K (kcal/mol): -1687.270044542
Atomization enthalpy at 298.15 K (kcal/mol): -1696.159964545
Atomization free energy at 298.15 K (kcal/mol): -1569.195441066