Molecule SMILES: N#CC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.40673, 1.27129, 0.96695
Dipole moment mu (Debye): 4.8154
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1167.7798
Zero-point vibrational energy (Hartree): 0.125317
Internal energy at 0 K (Hartree): -400.752381
Internal energy at 298.15 K (Hartree): -400.744674
Enthalpy at 298.15 K (Hartree): -400.74373
Free energy at 298.15 K (Hartree): -400.784872
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1678.351886634
Atomization energy at 298.15 K (kcal/mol): -1687.736911238
Atomization enthalpy at 298.15 K (kcal/mol): -1696.626831241
Atomization free energy at 298.15 K (kcal/mol): -1569.233719115