Molecule SMILES: CC1C(C)C1(C)NC=O
Rotational constants A, B, C (GHz): 2.56669, 1.1575, 1.02381
Dipole moment mu (Debye): 3.4487
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1308.5205
Zero-point vibrational energy (Hartree): 0.191922
Internal energy at 0 K (Hartree): -404.37192
Internal energy at 298.15 K (Hartree): -404.36119
Enthalpy at 298.15 K (Hartree): -404.360246
Free energy at 298.15 K (Hartree): -404.40761
Heat capacity at 298.15 K (cal/mol K): 38.796
Atomization energy at 0 K (kcal/mol): -2066.0903252431
Atomization energy at 298.15 K (kcal/mol): -2078.9097066041
Atomization enthalpy at 298.15 K (kcal/mol): -2091.357602637
Atomization free energy at 298.15 K (kcal/mol): -1918.8666736991