Molecule SMILES: N#CC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.46868, 1.35091, 1.11521
Dipole moment mu (Debye): 4.2419
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1079.3534
Zero-point vibrational energy (Hartree): 0.125387
Internal energy at 0 K (Hartree): -400.759214
Internal energy at 298.15 K (Hartree): -400.751724
Enthalpy at 298.15 K (Hartree): -400.75078
Free energy at 298.15 K (Hartree): -400.791213
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1682.639655631
Atomization energy at 298.15 K (kcal/mol): -1692.1608496881
Atomization enthalpy at 298.15 K (kcal/mol): -1701.050769691
Atomization free energy at 298.15 K (kcal/mol): -1573.2127536841