Molecule SMILES: CC1C2OC2COC1=N
Rotational constants A, B, C (GHz): 2.57571, 1.69069, 1.23836
Dipole moment mu (Debye): 2.1037
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1033.955
Zero-point vibrational energy (Hartree): 0.14874
Internal energy at 0 K (Hartree): -439.078206
Internal energy at 298.15 K (Hartree): -439.070178
Enthalpy at 298.15 K (Hartree): -439.069234
Free energy at 298.15 K (Hartree): -439.111077
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1745.7915338821
Atomization energy at 298.15 K (kcal/mol): -1756.751606076
Atomization enthalpy at 298.15 K (kcal/mol): -1766.827518089
Atomization free energy at 298.15 K (kcal/mol): -1623.2848343391