Molecule SMILES: CC(C)C1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.5973, 1.08961, 1.00366
Dipole moment mu (Debye): 3.2398
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1340.9358
Zero-point vibrational energy (Hartree): 0.193031
Internal energy at 0 K (Hartree): -404.375307
Internal energy at 298.15 K (Hartree): -404.364923
Enthalpy at 298.15 K (Hartree): -404.363978
Free energy at 298.15 K (Hartree): -404.411132
Heat capacity at 298.15 K (cal/mol K): 38.502
Atomization energy at 0 K (kcal/mol): -2068.2156982261
Atomization energy at 298.15 K (kcal/mol): -2081.2521977011
Atomization enthalpy at 298.15 K (kcal/mol): -2093.699466225
Atomization free energy at 298.15 K (kcal/mol): -1921.0767603971