Molecule SMILES: CC(OCC1CN1)C=O
Rotational constants A, B, C (GHz): 4.68264, 0.66091, 0.62629
Dipole moment mu (Debye): 3.2648
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1792.8728
Zero-point vibrational energy (Hartree): 0.168109
Internal energy at 0 K (Hartree): -440.251866
Internal energy at 298.15 K (Hartree): -440.241727
Enthalpy at 298.15 K (Hartree): -440.240783
Free energy at 298.15 K (Hartree): -440.288548
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -1854.4221269081
Atomization energy at 298.15 K (kcal/mol): -1865.8346330911
Atomization enthalpy at 298.15 K (kcal/mol): -1877.096537114
Atomization free energy at 298.15 K (kcal/mol): -1720.9359023921