Molecule SMILES: CN1CC23CC(C12)C3=O
Rotational constants A, B, C (GHz): 3.68209, 1.26331, 1.23346
Dipole moment mu (Debye): 2.7022
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1086.551
Zero-point vibrational energy (Hartree): 0.147561
Internal energy at 0 K (Hartree): -401.829995
Internal energy at 298.15 K (Hartree): -401.822435
Enthalpy at 298.15 K (Hartree): -401.821491
Free energy at 298.15 K (Hartree): -401.861807
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1726.712750246
Atomization energy at 298.15 K (kcal/mol): -1737.967124161
Atomization enthalpy at 298.15 K (kcal/mol): -1748.043036174
Atomization free energy at 298.15 K (kcal/mol): -1603.797542344