Molecule SMILES: CC1(C)CC1(C)NC=O
Rotational constants A, B, C (GHz): 2.82602, 1.14895, 0.99538
Dipole moment mu (Debye): 3.5775
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1307.3833
Zero-point vibrational energy (Hartree): 0.191666
Internal energy at 0 K (Hartree): -404.373066
Internal energy at 298.15 K (Hartree): -404.362537
Enthalpy at 298.15 K (Hartree): -404.361593
Free energy at 298.15 K (Hartree): -404.40828
Heat capacity at 298.15 K (cal/mol K): 38.965
Atomization energy at 0 K (kcal/mol): -2066.8094505571
Atomization energy at 298.15 K (kcal/mol): -2079.7549612271
Atomization enthalpy at 298.15 K (kcal/mol): -2092.20285726
Atomization free energy at 298.15 K (kcal/mol): -1919.2871047291