Molecule SMILES: N#CC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.44863, 0.87417, 0.86479
Dipole moment mu (Debye): 5.0943
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1356.9153
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -401.938606
Internal energy at 298.15 K (Hartree): -401.9304
Enthalpy at 298.15 K (Hartree): -401.929455
Free energy at 298.15 K (Hartree): -401.972184
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1794.867130245
Atomization energy at 298.15 K (kcal/mol): -1805.7161333461
Atomization enthalpy at 298.15 K (kcal/mol): -1815.79141785
Atomization free energy at 298.15 K (kcal/mol): -1673.0601032371