Molecule SMILES: OC(CCN1CC1)C#C
Rotational constants A, B, C (GHz): 4.23594, 0.68224, 0.61185
Dipole moment mu (Debye): 0.9426
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1803.6586
Zero-point vibrational energy (Hartree): 0.168464
Internal energy at 0 K (Hartree): -403.072274
Internal energy at 298.15 K (Hartree): -403.062224
Enthalpy at 298.15 K (Hartree): -403.06128
Free energy at 298.15 K (Hartree): -403.108088
Heat capacity at 298.15 K (cal/mol K): 36.505
Atomization energy at 0 K (kcal/mol): -1878.402383343
Atomization energy at 298.15 K (kcal/mol): -1889.871365336
Atomization enthalpy at 298.15 K (kcal/mol): -1901.133269359
Atomization free energy at 298.15 K (kcal/mol): -1744.627504687