Molecule SMILES: CCCN1CC1(C)C=O
Rotational constants A, B, C (GHz): 4.01596, 0.72692, 0.70229
Dipole moment mu (Debye): 3.1644
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1720.3955
Zero-point vibrational energy (Hartree): 0.191083
Internal energy at 0 K (Hartree): -404.339356
Internal energy at 298.15 K (Hartree): -404.328721
Enthalpy at 298.15 K (Hartree): -404.327776
Free energy at 298.15 K (Hartree): -404.375673
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -2045.656122167
Atomization energy at 298.15 K (kcal/mol): -2058.535116883
Atomization enthalpy at 298.15 K (kcal/mol): -2070.982385407
Atomization free energy at 298.15 K (kcal/mol): -1898.825918766