Molecule SMILES: N#CCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.63629, 1.07474, 1.06247
Dipole moment mu (Debye): 3.6312
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1188.8371
Zero-point vibrational energy (Hartree): 0.14973
Internal energy at 0 K (Hartree): -401.942715
Internal energy at 298.15 K (Hartree): -401.935143
Enthalpy at 298.15 K (Hartree): -401.934199
Free energy at 298.15 K (Hartree): -401.975495
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1797.4455647261
Atomization energy at 298.15 K (kcal/mol): -1808.692408533
Atomization enthalpy at 298.15 K (kcal/mol): -1818.768320546
Atomization free energy at 298.15 K (kcal/mol): -1675.1377855361