Molecule SMILES: OC1(CCNC1=O)C=O
Rotational constants A, B, C (GHz): 2.63513, 1.50291, 1.19562
Dipole moment mu (Debye): 4.7433
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1048.1611
Zero-point vibrational energy (Hartree): 0.124088
Internal energy at 0 K (Hartree): -475.072583
Internal energy at 298.15 K (Hartree): -475.064158
Enthalpy at 298.15 K (Hartree): -475.063214
Free energy at 298.15 K (Hartree): -475.105818
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1605.9298179261
Atomization energy at 298.15 K (kcal/mol): -1614.86303605
Atomization enthalpy at 298.15 K (kcal/mol): -1623.752956053
Atomization free energy at 298.15 K (kcal/mol): -1496.766469759