Molecule SMILES: CC1(CC1C#C)N1CC1
Rotational constants A, B, C (GHz): 3.74236, 1.04317, 0.95074
Dipole moment mu (Debye): 1.5623
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1304.3107
Zero-point vibrational energy (Hartree): 0.168692
Internal energy at 0 K (Hartree): -365.932461
Internal energy at 298.15 K (Hartree): -365.923134
Enthalpy at 298.15 K (Hartree): -365.92219
Free energy at 298.15 K (Hartree): -365.966254
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -1927.344320289
Atomization energy at 298.15 K (kcal/mol): -1939.2676187981
Atomization enthalpy at 298.15 K (kcal/mol): -1950.529522821
Atomization free energy at 298.15 K (kcal/mol): -1792.5572696161