Molecule SMILES: N#CC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.35348, 1.3801, 1.08415
Dipole moment mu (Debye): 4.7171
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1079.5426
Zero-point vibrational energy (Hartree): 0.126016
Internal energy at 0 K (Hartree): -400.754858
Internal energy at 298.15 K (Hartree): -400.747516
Enthalpy at 298.15 K (Hartree): -400.746572
Free energy at 298.15 K (Hartree): -400.78678
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1679.9062264271
Atomization energy at 298.15 K (kcal/mol): -1689.5202918161
Atomization enthalpy at 298.15 K (kcal/mol): -1698.410211819
Atomization free energy at 298.15 K (kcal/mol): -1570.4310062871