Molecule SMILES: C1CN(C1=O)CC=O
Rotational constants A, B, C (GHz): 4.35524, 1.22262, 1.02181
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1102.4931
Zero-point vibrational energy (Hartree): 0.117699
Internal energy at 0 K (Hartree): -399.825536
Internal energy at 298.15 K (Hartree): -399.817561
Enthalpy at 298.15 K (Hartree): -399.816617
Free energy at 298.15 K (Hartree): -399.859215
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1491.429505714
Atomization energy at 298.15 K (kcal/mol): -1499.7565501441
Atomization enthalpy at 298.15 K (kcal/mol): -1508.054101651
Atomization free energy at 298.15 K (kcal/mol): -1391.92791362