Molecule SMILES: CC1CC(C)(C)NC1=O
Rotational constants A, B, C (GHz): 2.57379, 1.26124, 1.06858
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1265.379
Zero-point vibrational energy (Hartree): 0.19385
Internal energy at 0 K (Hartree): -404.418676
Internal energy at 298.15 K (Hartree): -404.409025
Enthalpy at 298.15 K (Hartree): -404.40808
Free energy at 298.15 K (Hartree): -404.452642
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -2095.4301360471
Atomization energy at 298.15 K (kcal/mol): -2108.9265996191
Atomization enthalpy at 298.15 K (kcal/mol): -2121.373868143
Atomization free energy at 298.15 K (kcal/mol): -1947.1246589871