Molecule SMILES: CC1CCC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.13167, 1.21148, 1.03888
Dipole moment mu (Debye): 2.9941
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1227.2719
Zero-point vibrational energy (Hartree): 0.170848
Internal energy at 0 K (Hartree): -403.150839
Internal energy at 298.15 K (Hartree): -403.142295
Enthalpy at 298.15 K (Hartree): -403.14135
Free energy at 298.15 K (Hartree): -403.184088
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1927.7026279281
Atomization energy at 298.15 K (kcal/mol): -1940.1166384751
Atomization enthalpy at 298.15 K (kcal/mol): -1951.377914989
Atomization free energy at 298.15 K (kcal/mol): -1792.3181886871