Molecule SMILES: CC1COC=NCC1C
Rotational constants A, B, C (GHz): 2.2624, 1.55744, 1.12218
Dipole moment mu (Debye): 2.277
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1181.3694
Zero-point vibrational energy (Hartree): 0.195082
Internal energy at 0 K (Hartree): -404.359749
Internal energy at 298.15 K (Hartree): -404.350476
Enthalpy at 298.15 K (Hartree): -404.349532
Free energy at 298.15 K (Hartree): -404.393689
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2058.4529132041
Atomization energy at 298.15 K (kcal/mol): -2072.186575178
Atomization enthalpy at 298.15 K (kcal/mol): -2084.634471211
Atomization free energy at 298.15 K (kcal/mol): -1910.13112091