Molecule SMILES: N#CC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 4.06219, 1.34103, 1.19638
Dipole moment mu (Debye): 4.8882
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1031.5041
Zero-point vibrational energy (Hartree): 0.125351
Internal energy at 0 K (Hartree): -400.723871
Internal energy at 298.15 K (Hartree): -400.716823
Enthalpy at 298.15 K (Hartree): -400.715879
Free energy at 298.15 K (Hartree): -400.75523
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1660.461605044
Atomization energy at 298.15 K (kcal/mol): -1670.260158079
Atomization enthalpy at 298.15 K (kcal/mol): -1679.150078082
Atomization free energy at 298.15 K (kcal/mol): -1550.633097337