Molecule SMILES: O=C1C2CC3(C#C)C2N13
Rotational constants A, B, C (GHz): 4.32251, 1.26753, 1.16029
Dipole moment mu (Debye): 4.0596
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1034.8581
Zero-point vibrational energy (Hartree): 0.100046
Internal energy at 0 K (Hartree): -399.467836
Internal energy at 298.15 K (Hartree): -399.4607
Enthalpy at 298.15 K (Hartree): -399.459756
Free energy at 298.15 K (Hartree): -399.499377
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1500.139958143
Atomization energy at 298.15 K (kcal/mol): -1508.106184898
Atomization enthalpy at 298.15 K (kcal/mol): -1515.810112891
Atomization free energy at 298.15 K (kcal/mol): -1403.7966188461