Molecule SMILES: CCN1C(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.14744, 1.37206, 0.96326
Dipole moment mu (Debye): 3.636
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1330.385
Zero-point vibrational energy (Hartree): 0.192826
Internal energy at 0 K (Hartree): -404.388391
Internal energy at 298.15 K (Hartree): -404.377997
Enthalpy at 298.15 K (Hartree): -404.377052
Free energy at 298.15 K (Hartree): -404.424271
Heat capacity at 298.15 K (cal/mol K): 37.302
Atomization energy at 0 K (kcal/mol): -2076.4260259821
Atomization energy at 298.15 K (kcal/mol): -2089.4562503671
Atomization enthalpy at 298.15 K (kcal/mol): -2101.903518891
Atomization free energy at 298.15 K (kcal/mol): -1929.321601148