Molecule SMILES: CC12CC=C(C#C)C1N2
Rotational constants A, B, C (GHz): 3.96772, 1.1179, 0.98299
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1236.993
Zero-point vibrational energy (Hartree): 0.147289
Internal energy at 0 K (Hartree): -364.775956
Internal energy at 298.15 K (Hartree): -364.767617
Enthalpy at 298.15 K (Hartree): -364.766673
Free energy at 298.15 K (Hartree): -364.808489
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1829.4786441581
Atomization energy at 298.15 K (kcal/mol): -1840.2448160711
Atomization enthalpy at 298.15 K (kcal/mol): -1850.320728084
Atomization free energy at 298.15 K (kcal/mol): -1707.2718939171