Molecule SMILES: CC12C(C#C)C1C1CN21
Rotational constants A, B, C (GHz): 2.52279, 1.60293, 1.23793
Dipole moment mu (Debye): 1.1253
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1070.2466
Zero-point vibrational energy (Hartree): 0.146024
Internal energy at 0 K (Hartree): -364.687918
Internal energy at 298.15 K (Hartree): -364.679671
Enthalpy at 298.15 K (Hartree): -364.678727
Free energy at 298.15 K (Hartree): -364.720219
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1774.2340068161
Atomization energy at 298.15 K (kcal/mol): -1785.0579095571
Atomization enthalpy at 298.15 K (kcal/mol): -1795.13382157
Atomization free energy at 298.15 K (kcal/mol): -1651.8816744871