Molecule SMILES: NC(=O)C1C2OC1C2O
Rotational constants A, B, C (GHz): 3.37934, 1.22918, 1.0011
Dipole moment mu (Debye): 3.8387
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1149.9321
Zero-point vibrational energy (Hartree): 0.12378
Internal energy at 0 K (Hartree): -474.975483
Internal energy at 298.15 K (Hartree): -474.967309
Enthalpy at 298.15 K (Hartree): -474.966365
Free energy at 298.15 K (Hartree): -475.008873
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1544.998694026
Atomization energy at 298.15 K (kcal/mol): -1554.0894169091
Atomization enthalpy at 298.15 K (kcal/mol): -1562.979336912
Atomization free energy at 298.15 K (kcal/mol): -1435.932609754