Molecule SMILES: CC1(C)NC1(C)CC#C
Rotational constants A, B, C (GHz): 3.04201, 1.05664, 0.91677
Dipole moment mu (Debye): 1.6436
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1380.7308
Zero-point vibrational energy (Hartree): 0.190452
Internal energy at 0 K (Hartree): -367.165607
Internal energy at 298.15 K (Hartree): -367.154769
Enthalpy at 298.15 K (Hartree): -367.153825
Free energy at 298.15 K (Hartree): -367.201259
Heat capacity at 298.15 K (cal/mol K): 40.292
Atomization energy at 0 K (kcal/mol): -2073.302913689
Atomization energy at 298.15 K (kcal/mol): -2086.055151587
Atomization enthalpy at 298.15 K (kcal/mol): -2098.50304762
Atomization free energy at 298.15 K (kcal/mol): -1926.311440475