Molecule SMILES: N#CC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.45142, 1.50667, 1.34849
Dipole moment mu (Debye): 4.9865
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 968.0879
Zero-point vibrational energy (Hartree): 0.126508
Internal energy at 0 K (Hartree): -400.757988
Internal energy at 298.15 K (Hartree): -400.751157
Enthalpy at 298.15 K (Hartree): -400.750213
Free energy at 298.15 K (Hartree): -400.789045
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1681.870329597
Atomization energy at 298.15 K (kcal/mol): -1691.805052085
Atomization enthalpy at 298.15 K (kcal/mol): -1700.694972088
Atomization free energy at 298.15 K (kcal/mol): -1571.852314172