Molecule SMILES: CC1N(C)C1(C)CC#C
Rotational constants A, B, C (GHz): 2.9047, 1.04223, 0.96377
Dipole moment mu (Debye): 1.634
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1368.5571
Zero-point vibrational energy (Hartree): 0.19033
Internal energy at 0 K (Hartree): -367.154583
Internal energy at 298.15 K (Hartree): -367.143702
Enthalpy at 298.15 K (Hartree): -367.142757
Free energy at 298.15 K (Hartree): -367.190173
Heat capacity at 298.15 K (cal/mol K): 40.014
Atomization energy at 0 K (kcal/mol): -2066.385254473
Atomization energy at 298.15 K (kcal/mol): -2079.1105094841
Atomization enthalpy at 298.15 K (kcal/mol): -2091.557778008
Atomization free energy at 298.15 K (kcal/mol): -1919.354875701