Molecule SMILES: NC(=O)C1COC1CO
Rotational constants A, B, C (GHz): 2.50328, 1.19705, 0.99719
Dipole moment mu (Debye): 4.4495
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1233.3734
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -476.227407
Internal energy at 298.15 K (Hartree): -476.217851
Enthalpy at 298.15 K (Hartree): -476.216907
Free energy at 298.15 K (Hartree): -476.263031
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1702.7406514281
Atomization energy at 298.15 K (kcal/mol): -1712.741262361
Atomization enthalpy at 298.15 K (kcal/mol): -1722.817174374
Atomization free energy at 298.15 K (kcal/mol): -1581.70546049