Molecule SMILES: CCC12COC(=N)C1O2
Rotational constants A, B, C (GHz): 4.21767, 1.11834, 0.99719
Dipole moment mu (Debye): 3.7069
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1224.1999
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -439.088664
Internal energy at 298.15 K (Hartree): -439.080323
Enthalpy at 298.15 K (Hartree): -439.079379
Free energy at 298.15 K (Hartree): -439.121877
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1752.3540230041
Atomization energy at 298.15 K (kcal/mol): -1763.117684881
Atomization enthalpy at 298.15 K (kcal/mol): -1773.1935968941
Atomization free energy at 298.15 K (kcal/mol): -1630.061931539