Molecule SMILES: CC1(C)CC11CNC1=O
Rotational constants A, B, C (GHz): 2.54284, 1.44696, 1.12737
Dipole moment mu (Debye): 3.5014
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1159.5785
Zero-point vibrational energy (Hartree): 0.169807
Internal energy at 0 K (Hartree): -403.167742
Internal energy at 298.15 K (Hartree): -403.158306
Enthalpy at 298.15 K (Hartree): -403.157362
Free energy at 298.15 K (Hartree): -403.20167
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1938.309412555
Atomization energy at 298.15 K (kcal/mol): -1950.1636850741
Atomization enthalpy at 298.15 K (kcal/mol): -1961.425589097
Atomization free energy at 298.15 K (kcal/mol): -1803.3510519251