Molecule SMILES: N#CC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 5.13505, 1.08721, 1.01267
Dipole moment mu (Debye): 3.2627
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1148.543
Zero-point vibrational energy (Hartree): 0.124941
Internal energy at 0 K (Hartree): -400.681307
Internal energy at 298.15 K (Hartree): -400.674088
Enthalpy at 298.15 K (Hartree): -400.673144
Free energy at 298.15 K (Hartree): -400.712942
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1633.752311968
Atomization energy at 298.15 K (kcal/mol): -1643.443560964
Atomization enthalpy at 298.15 K (kcal/mol): -1652.333480967
Atomization free energy at 298.15 K (kcal/mol): -1524.096996745