Molecule SMILES: O=COCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.18084, 0.77084, 0.72691
Dipole moment mu (Debye): 4.9466
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1511.9861
Zero-point vibrational energy (Hartree): 0.122753
Internal energy at 0 K (Hartree): -475.023753
Internal energy at 298.15 K (Hartree): -475.014804
Enthalpy at 298.15 K (Hartree): -475.013859
Free energy at 298.15 K (Hartree): -475.058896
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1575.2885534561
Atomization energy at 298.15 K (kcal/mol): -1583.8929568641
Atomization enthalpy at 298.15 K (kcal/mol): -1592.782249358
Atomization free energy at 298.15 K (kcal/mol): -1467.3224924611