Molecule SMILES: CC1C2C3OC(=N)C1C23
Rotational constants A, B, C (GHz): 2.48243, 1.99292, 1.51599
Dipole moment mu (Debye): 2.9925
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 937.034
Zero-point vibrational energy (Hartree): 0.149658
Internal energy at 0 K (Hartree): -401.935878
Internal energy at 298.15 K (Hartree): -401.92873
Enthalpy at 298.15 K (Hartree): -401.927785
Free energy at 298.15 K (Hartree): -401.967237
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1793.1552856931
Atomization energy at 298.15 K (kcal/mol): -1804.668193316
Atomization enthalpy at 298.15 K (kcal/mol): -1814.74347782
Atomization free energy at 298.15 K (kcal/mol): -1669.955816214