Molecule SMILES: CC1CCC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.3008, 1.36979, 1.15199
Dipole moment mu (Debye): 3.2688
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1209.6589
Zero-point vibrational energy (Hartree): 0.19284
Internal energy at 0 K (Hartree): -404.384956
Internal energy at 298.15 K (Hartree): -404.374583
Enthalpy at 298.15 K (Hartree): -404.373639
Free energy at 298.15 K (Hartree): -404.420638
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -2074.2705325671
Atomization energy at 298.15 K (kcal/mol): -2087.3139346411
Atomization enthalpy at 298.15 K (kcal/mol): -2099.761830674
Atomization free energy at 298.15 K (kcal/mol): -1927.0418609511