Molecule SMILES: CCC#CC1(CC)CN1
Rotational constants A, B, C (GHz): 2.49599, 0.84967, 0.71075
Dipole moment mu (Debye): 1.7567
Isotropic polarizability alpha (Bohr^3): 93.25
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1722.8443
Zero-point vibrational energy (Hartree): 0.192778
Internal energy at 0 K (Hartree): -367.173076
Internal energy at 298.15 K (Hartree): -367.16236
Enthalpy at 298.15 K (Hartree): -367.161415
Free energy at 298.15 K (Hartree): -367.210595
Heat capacity at 298.15 K (cal/mol K): 38.235
Atomization energy at 0 K (kcal/mol): -2077.98977841
Atomization energy at 298.15 K (kcal/mol): -2090.8185724061
Atomization enthalpy at 298.15 K (kcal/mol): -2103.26584093
Atomization free energy at 298.15 K (kcal/mol): -1932.1698644991