Molecule SMILES: CCCN1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.22252, 0.85574, 0.76499
Dipole moment mu (Debye): 2.6638
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1569.9714
Zero-point vibrational energy (Hartree): 0.169765
Internal energy at 0 K (Hartree): -440.305523
Internal energy at 298.15 K (Hartree): -440.295392
Enthalpy at 298.15 K (Hartree): -440.294447
Free energy at 298.15 K (Hartree): -440.341947
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -1888.092377321
Atomization energy at 298.15 K (kcal/mol): -1899.509903576
Atomization enthalpy at 298.15 K (kcal/mol): -1910.77118009
Atomization free energy at 298.15 K (kcal/mol): -1754.444255483