Molecule SMILES: OC1C2CC11OC(=N)C21
Rotational constants A, B, C (GHz): 3.48467, 1.38874, 1.27783
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1009.7933
Zero-point vibrational energy (Hartree): 0.124041
Internal energy at 0 K (Hartree): -437.747832
Internal energy at 298.15 K (Hartree): -437.740693
Enthalpy at 298.15 K (Hartree): -437.739749
Free energy at 298.15 K (Hartree): -437.779114
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1538.8214954301
Atomization energy at 298.15 K (kcal/mol): -1548.5623176371
Atomization enthalpy at 298.15 K (kcal/mol): -1557.45223764
Atomization free energy at 298.15 K (kcal/mol): -1428.688645858