Molecule SMILES: CC(C)CN1CC1C=O
Rotational constants A, B, C (GHz): 3.34307, 0.75154, 0.69962
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1709.6817
Zero-point vibrational energy (Hartree): 0.191524
Internal energy at 0 K (Hartree): -404.332265
Internal energy at 298.15 K (Hartree): -404.32195
Enthalpy at 298.15 K (Hartree): -404.321006
Free energy at 298.15 K (Hartree): -404.368213
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -2041.206455848
Atomization energy at 298.15 K (kcal/mol): -2054.2862534441
Atomization enthalpy at 298.15 K (kcal/mol): -2066.734149477
Atomization free energy at 298.15 K (kcal/mol): -1894.1447016261