Molecule SMILES: CCC1C2OC(=NC)C12
Rotational constants A, B, C (GHz): 3.18674, 1.0389, 0.94339
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1367.998
Zero-point vibrational energy (Hartree): 0.169643
Internal energy at 0 K (Hartree): -403.119748
Internal energy at 298.15 K (Hartree): -403.11036
Enthalpy at 298.15 K (Hartree): -403.109416
Free energy at 298.15 K (Hartree): -403.154743
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1908.1927456091
Atomization energy at 298.15 K (kcal/mol): -1920.07713856
Atomization enthalpy at 298.15 K (kcal/mol): -1931.339042583
Atomization free energy at 298.15 K (kcal/mol): -1773.903937082