Molecule SMILES: CCC12CC(C#C)C1N2
Rotational constants A, B, C (GHz): 4.41577, 0.92676, 0.90377
Dipole moment mu (Debye): 1.3452
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1383.6133
Zero-point vibrational energy (Hartree): 0.170012
Internal energy at 0 K (Hartree): -365.945516
Internal energy at 298.15 K (Hartree): -365.936365
Enthalpy at 298.15 K (Hartree): -365.935421
Free energy at 298.15 K (Hartree): -365.979525
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1935.5364502841
Atomization energy at 298.15 K (kcal/mol): -1947.5701903771
Atomization enthalpy at 298.15 K (kcal/mol): -1958.8320944
Atomization free energy at 298.15 K (kcal/mol): -1800.8849415551