Molecule SMILES: CC1OC=NC2CC12C
Rotational constants A, B, C (GHz): 2.2311, 1.92246, 1.25565
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1061.9734
Zero-point vibrational energy (Hartree): 0.171541
Internal energy at 0 K (Hartree): -403.159027
Internal energy at 298.15 K (Hartree): -403.150575
Enthalpy at 298.15 K (Hartree): -403.14963
Free energy at 298.15 K (Hartree): -403.191674
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1932.84067162
Atomization energy at 298.15 K (kcal/mol): -1945.312412995
Atomization enthalpy at 298.15 K (kcal/mol): -1956.573689509
Atomization free energy at 298.15 K (kcal/mol): -1797.078471961