Molecule SMILES: N#CC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.64689, 1.32175, 1.1365
Dipole moment mu (Debye): 4.7424
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1067.3256
Zero-point vibrational energy (Hartree): 0.126693
Internal energy at 0 K (Hartree): -400.752365
Internal energy at 298.15 K (Hartree): -400.745421
Enthalpy at 298.15 K (Hartree): -400.744477
Free energy at 298.15 K (Hartree): -400.783761
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1678.34184649
Atomization energy at 298.15 K (kcal/mol): -1688.2056604611
Atomization enthalpy at 298.15 K (kcal/mol): -1697.095580464
Atomization free energy at 298.15 K (kcal/mol): -1568.5365566161