Molecule SMILES: CC1OC(C)=NC2CC12
Rotational constants A, B, C (GHz): 2.43159, 1.68039, 1.11901
Dipole moment mu (Debye): 1.8362
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1143.3502
Zero-point vibrational energy (Hartree): 0.171234
Internal energy at 0 K (Hartree): -403.166696
Internal energy at 298.15 K (Hartree): -403.158108
Enthalpy at 298.15 K (Hartree): -403.157164
Free energy at 298.15 K (Hartree): -403.199723
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1937.6530381411
Atomization energy at 298.15 K (kcal/mol): -1950.039438292
Atomization enthalpy at 298.15 K (kcal/mol): -1961.301342315
Atomization free energy at 298.15 K (kcal/mol): -1802.129291902