Molecule SMILES: CC1(C)NC1C#CC#C
Rotational constants A, B, C (GHz): 4.73535, 0.69521, 0.66008
Dipole moment mu (Debye): 2.2419
Isotropic polarizability alpha (Bohr^3): 98.62
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1722.1283
Zero-point vibrational energy (Hartree): 0.144732
Internal energy at 0 K (Hartree): -364.742374
Internal energy at 298.15 K (Hartree): -364.732572
Enthalpy at 298.15 K (Hartree): -364.731628
Free energy at 298.15 K (Hartree): -364.777022
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1808.40563692
Atomization energy at 298.15 K (kcal/mol): -1818.2537631661
Atomization enthalpy at 298.15 K (kcal/mol): -1828.329675179
Atomization free energy at 298.15 K (kcal/mol): -1687.526068214