Molecule SMILES: NC(=O)C1OC2COC12
Rotational constants A, B, C (GHz): 3.38555, 1.38184, 1.16271
Dipole moment mu (Debye): 4.2615
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1046.365
Zero-point vibrational energy (Hartree): 0.124917
Internal energy at 0 K (Hartree): -475.000596
Internal energy at 298.15 K (Hartree): -474.992853
Enthalpy at 298.15 K (Hartree): -474.991908
Free energy at 298.15 K (Hartree): -475.033937
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1560.757327543
Atomization energy at 298.15 K (kcal/mol): -1570.118506805
Atomization enthalpy at 298.15 K (kcal/mol): -1579.007799299
Atomization free energy at 298.15 K (kcal/mol): -1451.66049533