Molecule SMILES: CC12CC3(C#C)C1CN23
Rotational constants A, B, C (GHz): 4.01518, 1.3382, 1.15375
Dipole moment mu (Debye): 1.7735
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1094.3851
Zero-point vibrational energy (Hartree): 0.146254
Internal energy at 0 K (Hartree): -364.689102
Internal energy at 298.15 K (Hartree): -364.681069
Enthalpy at 298.15 K (Hartree): -364.680125
Free energy at 298.15 K (Hartree): -364.721143
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1774.9769774721
Atomization energy at 298.15 K (kcal/mol): -1785.9351671391
Atomization enthalpy at 298.15 K (kcal/mol): -1796.011079152
Atomization free energy at 298.15 K (kcal/mol): -1652.4614928031