Molecule SMILES: CC1(CC1)CN(C)C=O
Rotational constants A, B, C (GHz): 2.85509, 1.00178, 0.87266
Dipole moment mu (Debye): 3.8451
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1428.3105
Zero-point vibrational energy (Hartree): 0.192952
Internal energy at 0 K (Hartree): -404.363166
Internal energy at 298.15 K (Hartree): -404.352971
Enthalpy at 298.15 K (Hartree): -404.352027
Free energy at 298.15 K (Hartree): -404.398879
Heat capacity at 298.15 K (cal/mol K): 37.168
Atomization energy at 0 K (kcal/mol): -2060.597111457
Atomization energy at 298.15 K (kcal/mol): -2073.7522101331
Atomization enthalpy at 298.15 K (kcal/mol): -2086.200106166
Atomization free energy at 298.15 K (kcal/mol): -1913.3878926201