Molecule SMILES: CC(C)(C)C#CC1CN1
Rotational constants A, B, C (GHz): 3.50833, 0.69255, 0.68853
Dipole moment mu (Debye): 1.8408
Isotropic polarizability alpha (Bohr^3): 93.91
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1806.4388
Zero-point vibrational energy (Hartree): 0.192291
Internal energy at 0 K (Hartree): -367.168676
Internal energy at 298.15 K (Hartree): -367.158023
Enthalpy at 298.15 K (Hartree): -367.157079
Free energy at 298.15 K (Hartree): -367.205878
Heat capacity at 298.15 K (cal/mol K): 38.827
Atomization energy at 0 K (kcal/mol): -2075.2287388101
Atomization energy at 298.15 K (kcal/mol): -2088.0970658731
Atomization enthalpy at 298.15 K (kcal/mol): -2100.544961906
Atomization free energy at 298.15 K (kcal/mol): -1929.2099045461