Molecule SMILES: CCCCN(C)C=O
Rotational constants A, B, C (GHz): 5.16351, 0.7719, 0.73156
Dipole moment mu (Debye): 3.9777
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1612.0582
Zero-point vibrational energy (Hartree): 0.187483
Internal energy at 0 K (Hartree): -366.29734
Internal energy at 298.15 K (Hartree): -366.287264
Enthalpy at 298.15 K (Hartree): -366.28632
Free energy at 298.15 K (Hartree): -366.333352
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1923.138754971
Atomization energy at 298.15 K (kcal/mol): -1935.479346965
Atomization enthalpy at 298.15 K (kcal/mol): -1947.334874502
Atomization free energy at 298.15 K (kcal/mol): -1785.24427973