Molecule SMILES: CC12COC1COC2=N
Rotational constants A, B, C (GHz): 2.23144, 1.91387, 1.40755
Dipole moment mu (Debye): 2.0803
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 989.2684
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -439.089649
Internal energy at 298.15 K (Hartree): -439.081708
Enthalpy at 298.15 K (Hartree): -439.080764
Free energy at 298.15 K (Hartree): -439.122186
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1752.9721193691
Atomization energy at 298.15 K (kcal/mol): -1763.986784846
Atomization enthalpy at 298.15 K (kcal/mol): -1774.062696859
Atomization free energy at 298.15 K (kcal/mol): -1630.25583182