Molecule SMILES: CC1C2N1C(=N)C2(C)O
Rotational constants A, B, C (GHz): 2.32781, 1.58033, 1.43963
Dipole moment mu (Debye): 4.2397
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1047.0046
Zero-point vibrational energy (Hartree): 0.157592
Internal energy at 0 K (Hartree): -419.166469
Internal energy at 298.15 K (Hartree): -419.157273
Enthalpy at 298.15 K (Hartree): -419.156329
Free energy at 298.15 K (Hartree): -419.19972
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -1788.906422254
Atomization energy at 298.15 K (kcal/mol): -1800.02211668
Atomization enthalpy at 298.15 K (kcal/mol): -1810.691024698
Atomization free energy at 298.15 K (kcal/mol): -1659.900611998