Molecule SMILES: CN(CCCO)C=O
Rotational constants A, B, C (GHz): 5.36838, 0.7686, 0.72851
Dipole moment mu (Debye): 4.6006
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1544.622
Zero-point vibrational energy (Hartree): 0.163992
Internal energy at 0 K (Hartree): -402.216428
Internal energy at 298.15 K (Hartree): -402.206547
Enthalpy at 298.15 K (Hartree): -402.205602
Free energy at 298.15 K (Hartree): -402.252363
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1736.032513914
Atomization energy at 298.15 K (kcal/mol): -1746.717737166
Atomization enthalpy at 298.15 K (kcal/mol): -1757.386645184
Atomization free energy at 298.15 K (kcal/mol): -1611.20465858