Molecule SMILES: N#CC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.08956, 1.43478, 1.32817
Dipole moment mu (Debye): 2.9682
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1017.4175
Zero-point vibrational energy (Hartree): 0.15146
Internal energy at 0 K (Hartree): -401.983243
Internal energy at 298.15 K (Hartree): -401.976119
Enthalpy at 298.15 K (Hartree): -401.975174
Free energy at 298.15 K (Hartree): -402.015024
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1822.8772494781
Atomization energy at 298.15 K (kcal/mol): -1834.405217317
Atomization enthalpy at 298.15 K (kcal/mol): -1844.480501821
Atomization free energy at 298.15 K (kcal/mol): -1699.942588797