Molecule SMILES: C1COC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.83535, 2.08769, 1.46029
Dipole moment mu (Debye): 3.5618
Isotropic polarizability alpha (Bohr^3): 55.99
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 802.9535
Zero-point vibrational energy (Hartree): 0.096612
Internal energy at 0 K (Hartree): -435.769697
Internal energy at 298.15 K (Hartree): -435.7631
Enthalpy at 298.15 K (Hartree): -435.762156
Free energy at 298.15 K (Hartree): -435.801009
Heat capacity at 298.15 K (cal/mol K): 23.717
Atomization energy at 0 K (kcal/mol): -1320.0567978141
Atomization energy at 298.15 K (kcal/mol): -1327.470816649
Atomization enthalpy at 298.15 K (kcal/mol): -1334.582376146
Atomization free energy at 298.15 K (kcal/mol): -1232.1848300171