Molecule SMILES: C1CN(C1=O)CCO
Rotational constants A, B, C (GHz): 3.75321, 1.39631, 1.11143
Dipole moment mu (Debye): 3.58
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1067.3313
Zero-point vibrational energy (Hartree): 0.142148
Internal energy at 0 K (Hartree): -401.015422
Internal energy at 298.15 K (Hartree): -401.007009
Enthalpy at 298.15 K (Hartree): -401.006065
Free energy at 298.15 K (Hartree): -401.049259
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1610.242059774
Atomization energy at 298.15 K (kcal/mol): -1620.07136075
Atomization enthalpy at 298.15 K (kcal/mol): -1629.554904267
Atomization free energy at 298.15 K (kcal/mol): -1497.46865233