Molecule SMILES: N#CC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 5.06899, 1.84304, 1.68123
Dipole moment mu (Debye): 4.6351
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 761.7208
Zero-point vibrational energy (Hartree): 0.096157
Internal energy at 0 K (Hartree): -361.398232
Internal energy at 298.15 K (Hartree): -361.392314
Enthalpy at 298.15 K (Hartree): -361.391369
Free energy at 298.15 K (Hartree): -361.42817
Heat capacity at 298.15 K (cal/mol K): 23.186
Atomization energy at 0 K (kcal/mol): -1360.310872655
Atomization energy at 298.15 K (kcal/mol): -1368.152225119
Atomization enthalpy at 298.15 K (kcal/mol): -1375.263157107
Atomization free energy at 298.15 K (kcal/mol): -1272.088754836