Molecule SMILES: C1CC1C#CCN2CC2
Rotational constants A, B, C (GHz): 4.0752, 0.72406, 0.67212
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1731.833
Zero-point vibrational energy (Hartree): 0.170645
Internal energy at 0 K (Hartree): -365.935309
Internal energy at 298.15 K (Hartree): -365.925988
Enthalpy at 298.15 K (Hartree): -365.925044
Free energy at 298.15 K (Hartree): -365.971245
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1929.1314659211
Atomization energy at 298.15 K (kcal/mol): -1941.0585294841
Atomization enthalpy at 298.15 K (kcal/mol): -1952.320433507
Atomization free energy at 298.15 K (kcal/mol): -1795.6891670351