Molecule SMILES: CCC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.86786, 1.82726, 1.53646
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 913.5902
Zero-point vibrational energy (Hartree): 0.141004
Internal energy at 0 K (Hartree): -400.998321
Internal energy at 298.15 K (Hartree): -400.989814
Enthalpy at 298.15 K (Hartree): -400.98887
Free energy at 298.15 K (Hartree): -401.031225
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1599.511028365
Atomization energy at 298.15 K (kcal/mol): -1609.281343495
Atomization enthalpy at 298.15 K (kcal/mol): -1618.7648870121
Atomization free energy at 298.15 K (kcal/mol): -1486.152155024