Molecule SMILES: CN1CC1C1CC1C#C
Rotational constants A, B, C (GHz): 3.27212, 1.00837, 0.85056
Dipole moment mu (Debye): 1.5034
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1401.2654
Zero-point vibrational energy (Hartree): 0.169279
Internal energy at 0 K (Hartree): -365.929186
Internal energy at 298.15 K (Hartree): -365.919802
Enthalpy at 298.15 K (Hartree): -365.918858
Free energy at 298.15 K (Hartree): -365.963729
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1925.289228314
Atomization energy at 298.15 K (kcal/mol): -1937.1767588101
Atomization enthalpy at 298.15 K (kcal/mol): -1948.438662833
Atomization free energy at 298.15 K (kcal/mol): -1790.972809391