Molecule SMILES: N#CC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.59653, 1.24616, 1.0945
Dipole moment mu (Debye): 3.2621
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1100.2597
Zero-point vibrational energy (Hartree): 0.12424
Internal energy at 0 K (Hartree): -400.665579
Internal energy at 298.15 K (Hartree): -400.658201
Enthalpy at 298.15 K (Hartree): -400.657257
Free energy at 298.15 K (Hartree): -400.697651
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1623.882850416
Atomization energy at 298.15 K (kcal/mol): -1633.4743254811
Atomization enthalpy at 298.15 K (kcal/mol): -1642.364245484
Atomization free energy at 298.15 K (kcal/mol): -1514.501756626