Molecule SMILES: C#CC1NCC2CC1O2
Rotational constants A, B, C (GHz): 3.10103, 1.47793, 1.32185
Dipole moment mu (Debye): 2.6293
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1022.7927
Zero-point vibrational energy (Hartree): 0.149336
Internal energy at 0 K (Hartree): -401.881449
Internal energy at 298.15 K (Hartree): -401.873907
Enthalpy at 298.15 K (Hartree): -401.872963
Free energy at 298.15 K (Hartree): -401.913301
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1759.000598332
Atomization energy at 298.15 K (kcal/mol): -1770.266267409
Atomization enthalpy at 298.15 K (kcal/mol): -1780.342179422
Atomization free energy at 298.15 K (kcal/mol): -1636.11049079