Molecule SMILES: CCC(CC)N(C)C=O
Rotational constants A, B, C (GHz): 1.54896, 1.41099, 0.92298
Dipole moment mu (Debye): 3.8946
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1436.4891
Zero-point vibrational energy (Hartree): 0.215533
Internal energy at 0 K (Hartree): -405.586621
Internal energy at 298.15 K (Hartree): -405.575247
Enthalpy at 298.15 K (Hartree): -405.574303
Free energy at 298.15 K (Hartree): -405.623752
Heat capacity at 298.15 K (cal/mol K): 40.211
Atomization energy at 0 K (kcal/mol): -2200.474515138
Atomization energy at 298.15 K (kcal/mol): -2214.6668861911
Atomization enthalpy at 298.15 K (kcal/mol): -2228.300774234
Atomization free energy at 298.15 K (kcal/mol): -2040.7841422911