Molecule SMILES: OCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 5.27334, 1.04825, 0.98985
Dipole moment mu (Debye): 3.4371
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1197.5646
Zero-point vibrational energy (Hartree): 0.141192
Internal energy at 0 K (Hartree): -400.980561
Internal energy at 298.15 K (Hartree): -400.972079
Enthalpy at 298.15 K (Hartree): -400.971135
Free energy at 298.15 K (Hartree): -401.014674
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1588.3664685251
Atomization energy at 298.15 K (kcal/mol): -1598.15247138
Atomization enthalpy at 298.15 K (kcal/mol): -1607.636014897
Atomization free energy at 298.15 K (kcal/mol): -1475.766253565