Molecule SMILES: OC1CN(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.46256, 1.40187, 1.05722
Dipole moment mu (Debye): 3.9756
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1127.1386
Zero-point vibrational energy (Hartree): 0.122527
Internal energy at 0 K (Hartree): -475.026855
Internal energy at 298.15 K (Hartree): -475.017901
Enthalpy at 298.15 K (Hartree): -475.016957
Free energy at 298.15 K (Hartree): -475.062001
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1577.2350863741
Atomization energy at 298.15 K (kcal/mol): -1585.836352237
Atomization enthalpy at 298.15 K (kcal/mol): -1594.72627224
Atomization free energy at 298.15 K (kcal/mol): -1469.270907906