Molecule SMILES: N=C1COC(=O)OCO1
Rotational constants A, B, C (GHz): 3.68828, 1.34448, 1.03714
Dipole moment mu (Debye): 2.7753
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1066.9682
Zero-point vibrational energy (Hartree): 0.101916
Internal energy at 0 K (Hartree): -510.989885
Internal energy at 298.15 K (Hartree): -510.982391
Enthalpy at 298.15 K (Hartree): -510.981447
Free energy at 298.15 K (Hartree): -511.02276
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1417.7028457951
Atomization energy at 298.15 K (kcal/mol): -1425.442541801
Atomization enthalpy at 298.15 K (kcal/mol): -1433.146469794
Atomization free energy at 298.15 K (kcal/mol): -1321.428532488