Molecule SMILES: C#CC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.86013, 1.43063, 1.2428
Dipole moment mu (Debye): 2.1546
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1000.8002
Zero-point vibrational energy (Hartree): 0.125345
Internal energy at 0 K (Hartree): -400.705326
Internal energy at 298.15 K (Hartree): -400.698267
Enthalpy at 298.15 K (Hartree): -400.697323
Free energy at 298.15 K (Hartree): -400.736497
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1648.8244506391
Atomization energy at 298.15 K (kcal/mol): -1658.6161010751
Atomization enthalpy at 298.15 K (kcal/mol): -1667.506021078
Atomization free energy at 298.15 K (kcal/mol): -1538.8779712401