Molecule SMILES: COC12CCC1OC2=N
Rotational constants A, B, C (GHz): 2.27568, 1.77379, 1.2432
Dipole moment mu (Debye): 1.9841
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1057.8738
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -439.05549
Internal energy at 298.15 K (Hartree): -439.047079
Enthalpy at 298.15 K (Hartree): -439.046135
Free energy at 298.15 K (Hartree): -439.088615
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1731.5370394381
Atomization energy at 298.15 K (kcal/mol): -1742.256775685
Atomization enthalpy at 298.15 K (kcal/mol): -1752.332687698
Atomization free energy at 298.15 K (kcal/mol): -1609.1897271811