Molecule SMILES: N#CC12CC1NCCO2
Rotational constants A, B, C (GHz): 3.01991, 1.39987, 1.20126
Dipole moment mu (Debye): 4.9059
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1064.5876
Zero-point vibrational energy (Hartree): 0.137545
Internal energy at 0 K (Hartree): -417.985602
Internal energy at 298.15 K (Hartree): -417.977784
Enthalpy at 298.15 K (Hartree): -417.97684
Free energy at 298.15 K (Hartree): -418.018157
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1675.753371865
Atomization energy at 298.15 K (kcal/mol): -1685.956668205
Atomization enthalpy at 298.15 K (kcal/mol): -1695.439584213
Atomization free energy at 298.15 K (kcal/mol): -1559.681777117