Molecule SMILES: N#CC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 4.12642, 1.48924, 1.47935
Dipole moment mu (Debye): 5.1756
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 891.8251
Zero-point vibrational energy (Hartree): 0.102573
Internal energy at 0 K (Hartree): -436.672851
Internal energy at 298.15 K (Hartree): -436.666673
Enthalpy at 298.15 K (Hartree): -436.665729
Free energy at 298.15 K (Hartree): -436.70334
Heat capacity at 298.15 K (cal/mol K): 25.021
Atomization energy at 0 K (kcal/mol): -1492.112863015
Atomization energy at 298.15 K (kcal/mol): -1500.6796158831
Atomization enthalpy at 298.15 K (kcal/mol): -1508.383543876
Atomization free energy at 298.15 K (kcal/mol): -1394.8533605781