Molecule SMILES: CCN1CC1C(C)C#C
Rotational constants A, B, C (GHz): 2.5063, 1.08274, 0.89486
Dipole moment mu (Debye): 1.0273
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1432.04
Zero-point vibrational energy (Hartree): 0.191596
Internal energy at 0 K (Hartree): -367.149018
Internal energy at 298.15 K (Hartree): -367.138576
Enthalpy at 298.15 K (Hartree): -367.137632
Free energy at 298.15 K (Hartree): -367.184664
Heat capacity at 298.15 K (cal/mol K): 38.545
Atomization energy at 0 K (kcal/mol): -2062.893166888
Atomization energy at 298.15 K (kcal/mol): -2075.8938983501
Atomization enthalpy at 298.15 K (kcal/mol): -2088.341794383
Atomization free energy at 298.15 K (kcal/mol): -1915.89792862