Molecule SMILES: CCC(C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.10669, 1.29215, 0.93379
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1362.6217
Zero-point vibrational energy (Hartree): 0.192055
Internal energy at 0 K (Hartree): -367.1551
Internal energy at 298.15 K (Hartree): -367.144783
Enthalpy at 298.15 K (Hartree): -367.143839
Free energy at 298.15 K (Hartree): -367.190174
Heat capacity at 298.15 K (cal/mol K): 38.893
Atomization energy at 0 K (kcal/mol): -2066.7096766261
Atomization energy at 298.15 K (kcal/mol): -2079.7888467131
Atomization enthalpy at 298.15 K (kcal/mol): -2092.236742746
Atomization free energy at 298.15 K (kcal/mol): -1919.3555032101