Molecule SMILES: CCC(C)(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.50531, 1.02673, 0.97021
Dipole moment mu (Debye): 4.1364
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1415.3652
Zero-point vibrational energy (Hartree): 0.21528
Internal energy at 0 K (Hartree): -405.578251
Internal energy at 298.15 K (Hartree): -405.567184
Enthalpy at 298.15 K (Hartree): -405.56624
Free energy at 298.15 K (Hartree): -405.614256
Heat capacity at 298.15 K (cal/mol K): 41.05
Atomization energy at 0 K (kcal/mol): -2195.2222648081
Atomization energy at 298.15 K (kcal/mol): -2209.6072811241
Atomization enthalpy at 298.15 K (kcal/mol): -2223.241169167
Atomization free energy at 298.15 K (kcal/mol): -2034.8253168271