Molecule SMILES: CC(C)C1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.11874, 1.29201, 1.12619
Dipole moment mu (Debye): 3.3299
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1258.6064
Zero-point vibrational energy (Hartree): 0.192803
Internal energy at 0 K (Hartree): -404.367393
Internal energy at 298.15 K (Hartree): -404.357271
Enthalpy at 298.15 K (Hartree): -404.356327
Free energy at 298.15 K (Hartree): -404.402464
Heat capacity at 298.15 K (cal/mol K): 37.818
Atomization energy at 0 K (kcal/mol): -2063.2495920001
Atomization energy at 298.15 K (kcal/mol): -2076.4504988331
Atomization enthalpy at 298.15 K (kcal/mol): -2088.898394866
Atomization free energy at 298.15 K (kcal/mol): -1915.6375123851