Molecule SMILES: CC1(COC1=N)OC=O
Rotational constants A, B, C (GHz): 2.61107, 1.24238, 1.10862
Dipole moment mu (Debye): 4.0824
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1145.7154
Zero-point vibrational energy (Hartree): 0.122386
Internal energy at 0 K (Hartree): -475.038079
Internal energy at 298.15 K (Hartree): -475.02929
Enthalpy at 298.15 K (Hartree): -475.028346
Free energy at 298.15 K (Hartree): -475.071921
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1584.27824739
Atomization energy at 298.15 K (kcal/mol): -1592.983052238
Atomization enthalpy at 298.15 K (kcal/mol): -1601.872972241
Atomization free energy at 298.15 K (kcal/mol): -1475.4957971861