Molecule SMILES: CC1(CN1C1CC1)C#C
Rotational constants A, B, C (GHz): 3.01219, 1.02849, 0.99222
Dipole moment mu (Debye): 1.4406
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1331.159
Zero-point vibrational energy (Hartree): 0.16828
Internal energy at 0 K (Hartree): -365.931722
Internal energy at 298.15 K (Hartree): -365.92223
Enthalpy at 298.15 K (Hartree): -365.921286
Free energy at 298.15 K (Hartree): -365.966064
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -1926.880591138
Atomization energy at 298.15 K (kcal/mol): -1938.7003506621
Atomization enthalpy at 298.15 K (kcal/mol): -1949.962254685
Atomization free energy at 298.15 K (kcal/mol): -1792.438042906