Molecule SMILES: N#CC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.33309, 1.34997, 1.17368
Dipole moment mu (Debye): 3.4134
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1072.3307
Zero-point vibrational energy (Hartree): 0.150541
Internal energy at 0 K (Hartree): -401.94769
Internal energy at 298.15 K (Hartree): -401.940429
Enthalpy at 298.15 K (Hartree): -401.939485
Free energy at 298.15 K (Hartree): -401.979408
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1800.567422001
Atomization energy at 298.15 K (kcal/mol): -1812.009421107
Atomization enthalpy at 298.15 K (kcal/mol): -1822.08533312
Atomization free energy at 298.15 K (kcal/mol): -1677.593228253