Molecule SMILES: N#CC12CCC1O2
Rotational constants A, B, C (GHz): 6.45209, 2.15324, 1.87689
Dipole moment mu (Debye): 4.2491
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 666.1741
Zero-point vibrational energy (Hartree): 0.090424
Internal energy at 0 K (Hartree): -323.346816
Internal energy at 298.15 K (Hartree): -323.340968
Enthalpy at 298.15 K (Hartree): -323.340024
Free energy at 298.15 K (Hartree): -323.376413
Heat capacity at 298.15 K (cal/mol K): 21.581
Atomization energy at 0 K (kcal/mol): -1231.894920859
Atomization energy at 298.15 K (kcal/mol): -1238.8910187
Atomization enthalpy at 298.15 K (kcal/mol): -1245.410209701
Atomization free energy at 298.15 K (kcal/mol): -1152.585940876