Molecule SMILES: N#CCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.1208, 1.13726, 1.00589
Dipole moment mu (Debye): 4.6759
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1160.4595
Zero-point vibrational energy (Hartree): 0.124525
Internal energy at 0 K (Hartree): -400.7519
Internal energy at 298.15 K (Hartree): -400.744218
Enthalpy at 298.15 K (Hartree): -400.743274
Free energy at 298.15 K (Hartree): -400.7846
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1678.050054805
Atomization energy at 298.15 K (kcal/mol): -1687.450767134
Atomization enthalpy at 298.15 K (kcal/mol): -1696.340687137
Atomization free energy at 298.15 K (kcal/mol): -1569.063036667