Molecule SMILES: CC(C)C1(C)NC1C=O
Rotational constants A, B, C (GHz): 2.29031, 1.15273, 0.983
Dipole moment mu (Debye): 3.2561
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1344.5643
Zero-point vibrational energy (Hartree): 0.191481
Internal energy at 0 K (Hartree): -404.344861
Internal energy at 298.15 K (Hartree): -404.334408
Enthalpy at 298.15 K (Hartree): -404.333464
Free energy at 298.15 K (Hartree): -404.380289
Heat capacity at 298.15 K (cal/mol K): 38.455
Atomization energy at 0 K (kcal/mol): -2049.110559212
Atomization energy at 298.15 K (kcal/mol): -2062.1037605661
Atomization enthalpy at 298.15 K (kcal/mol): -2074.551656599
Atomization free energy at 298.15 K (kcal/mol): -1901.7225003101