Molecule SMILES: OCC1(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 3.06378, 1.1484, 0.99259
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1186.3663
Zero-point vibrational energy (Hartree): 0.12271
Internal energy at 0 K (Hartree): -475.046266
Internal energy at 298.15 K (Hartree): -475.03753
Enthalpy at 298.15 K (Hartree): -475.036585
Free energy at 298.15 K (Hartree): -475.080132
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1589.4156635731
Atomization energy at 298.15 K (kcal/mol): -1598.1537263981
Atomization enthalpy at 298.15 K (kcal/mol): -1607.0430188921
Atomization free energy at 298.15 K (kcal/mol): -1480.648273585