Molecule SMILES: O=C1OCC11COC=N1
Rotational constants A, B, C (GHz): 3.3384, 1.3783, 1.26245
Dipole moment mu (Debye): 4.0608
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 991.5456
Zero-point vibrational energy (Hartree): 0.102387
Internal energy at 0 K (Hartree): -473.851967
Internal energy at 298.15 K (Hartree): -473.844868
Enthalpy at 298.15 K (Hartree): -473.843924
Free energy at 298.15 K (Hartree): -473.884156
Heat capacity at 298.15 K (cal/mol K): 25.7
Atomization energy at 0 K (kcal/mol): -1467.8339122961
Atomization energy at 298.15 K (kcal/mol): -1475.8221018661
Atomization enthalpy at 298.15 K (kcal/mol): -1483.526029859
Atomization free energy at 298.15 K (kcal/mol): -1371.3851514871