Molecule SMILES: CC#CCN1C(C)C1C
Rotational constants A, B, C (GHz): 3.47428, 0.77964, 0.71247
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 91.88
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1712.203
Zero-point vibrational energy (Hartree): 0.191058
Internal energy at 0 K (Hartree): -367.15887
Internal energy at 298.15 K (Hartree): -367.147645
Enthalpy at 298.15 K (Hartree): -367.146701
Free energy at 298.15 K (Hartree): -367.197082
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2069.075385556
Atomization energy at 298.15 K (kcal/mol): -2081.5847774711
Atomization enthalpy at 298.15 K (kcal/mol): -2094.032673504
Atomization free energy at 298.15 K (kcal/mol): -1923.6903353821