Molecule SMILES: CC1(C#C)C2C3CN3C12
Rotational constants A, B, C (GHz): 3.86701, 1.29096, 1.12612
Dipole moment mu (Debye): 1.3859
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1108.1044
Zero-point vibrational energy (Hartree): 0.146219
Internal energy at 0 K (Hartree): -364.674325
Internal energy at 298.15 K (Hartree): -364.666134
Enthalpy at 298.15 K (Hartree): -364.66519
Free energy at 298.15 K (Hartree): -364.706624
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1765.7042769791
Atomization energy at 298.15 K (kcal/mol): -1776.5633202241
Atomization enthalpy at 298.15 K (kcal/mol): -1786.639232237
Atomization free energy at 298.15 K (kcal/mol): -1643.350689632