Molecule SMILES: CN1CC2(C1)NC2CO
Rotational constants A, B, C (GHz): 4.85844, 0.80408, 0.76261
Dipole moment mu (Debye): 2.3648
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1556.8816
Zero-point vibrational energy (Hartree): 0.182259
Internal energy at 0 K (Hartree): -420.344108
Internal energy at 298.15 K (Hartree): -420.33471
Enthalpy at 298.15 K (Hartree): -420.333765
Free energy at 298.15 K (Hartree): -420.37865
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1900.033873591
Atomization energy at 298.15 K (kcal/mol): -1912.799916687
Atomization enthalpy at 298.15 K (kcal/mol): -1924.654189206
Atomization free energy at 298.15 K (kcal/mol): -1758.467215682