Molecule SMILES: CC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.39978, 1.77869, 1.24265
Dipole moment mu (Debye): 2.2825
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 994.8424
Zero-point vibrational energy (Hartree): 0.167037
Internal energy at 0 K (Hartree): -365.074247
Internal energy at 298.15 K (Hartree): -365.066375
Enthalpy at 298.15 K (Hartree): -365.065431
Free energy at 298.15 K (Hartree): -365.106537
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1783.4885095481
Atomization energy at 298.15 K (kcal/mol): -1795.43502589
Atomization enthalpy at 298.15 K (kcal/mol): -1806.104561417
Atomization free energy at 298.15 K (kcal/mol): -1656.629407581