Molecule SMILES: CN1CC1(C)C#C
Rotational constants A, B, C (GHz): 4.61558, 1.9646, 1.75629
Dipole moment mu (Debye): 1.5588
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 790.4313
Zero-point vibrational energy (Hartree): 0.13406
Internal energy at 0 K (Hartree): -288.574763
Internal energy at 298.15 K (Hartree): -288.56679
Enthalpy at 298.15 K (Hartree): -288.565846
Free energy at 298.15 K (Hartree): -288.606247
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1510.924327817
Atomization energy at 298.15 K (kcal/mol): -1520.141807518
Atomization enthalpy at 298.15 K (kcal/mol): -1529.032982539
Atomization free energy at 298.15 K (kcal/mol): -1406.313557445