Molecule SMILES: CC1OC=NC2CCC12
Rotational constants A, B, C (GHz): 2.54973, 1.7616, 1.23301
Dipole moment mu (Debye): 2.1913
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1064.1688
Zero-point vibrational energy (Hartree): 0.173166
Internal energy at 0 K (Hartree): -403.160052
Internal energy at 298.15 K (Hartree): -403.152196
Enthalpy at 298.15 K (Hartree): -403.151252
Free energy at 298.15 K (Hartree): -403.1923
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1933.483868345
Atomization energy at 298.15 K (kcal/mol): -1946.329605084
Atomization enthalpy at 298.15 K (kcal/mol): -1957.591509107
Atomization free energy at 298.15 K (kcal/mol): -1797.471292595