Molecule SMILES: CC(C)C1CCN1C=O
Rotational constants A, B, C (GHz): 2.26091, 1.23884, 0.97517
Dipole moment mu (Debye): 4.1768
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1326.4569
Zero-point vibrational energy (Hartree): 0.193567
Internal energy at 0 K (Hartree): -404.369144
Internal energy at 298.15 K (Hartree): -404.359242
Enthalpy at 298.15 K (Hartree): -404.358298
Free energy at 298.15 K (Hartree): -404.404365
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -2064.3483602591
Atomization energy at 298.15 K (kcal/mol): -2077.6873190721
Atomization enthalpy at 298.15 K (kcal/mol): -2090.135215105
Atomization free energy at 298.15 K (kcal/mol): -1916.8304069941