Molecule SMILES: CC1(C(N1)(C#C)C#C)C
Rotational constants A, B, C (GHz): 1.88456, 1.76953, 1.06996
Dipole moment mu (Debye): 1.6333
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1172.8686
Zero-point vibrational energy (Hartree): 0.14321
Internal energy at 0 K (Hartree): -364.723365
Internal energy at 298.15 K (Hartree): -364.713387
Enthalpy at 298.15 K (Hartree): -364.712443
Free energy at 298.15 K (Hartree): -364.757394
Heat capacity at 298.15 K (cal/mol K): 37.691
Atomization energy at 0 K (kcal/mol): -1796.477318339
Atomization energy at 298.15 K (kcal/mol): -1806.2150030011
Atomization enthalpy at 298.15 K (kcal/mol): -1816.290915014
Atomization free energy at 298.15 K (kcal/mol): -1675.209321562