Molecule SMILES: CN1CC11CC(C1)C=O
Rotational constants A, B, C (GHz): 4.55235, 0.85932, 0.83669
Dipole moment mu (Debye): 2.6702
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1435.1385
Zero-point vibrational energy (Hartree): 0.169051
Internal energy at 0 K (Hartree): -403.113968
Internal energy at 298.15 K (Hartree): -403.104773
Enthalpy at 298.15 K (Hartree): -403.103829
Free energy at 298.15 K (Hartree): -403.148735
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1904.565743589
Atomization energy at 298.15 K (kcal/mol): -1916.5712457771
Atomization enthalpy at 298.15 K (kcal/mol): -1927.8331498
Atomization free energy at 298.15 K (kcal/mol): -1770.13386301