Molecule SMILES: CC1COC=NC1(C)C
Rotational constants A, B, C (GHz): 2.1905, 1.63274, 1.3673
Dipole moment mu (Debye): 1.9288
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1100.4534
Zero-point vibrational energy (Hartree): 0.194489
Internal energy at 0 K (Hartree): -404.3739
Internal energy at 298.15 K (Hartree): -404.364719
Enthalpy at 298.15 K (Hartree): -404.363775
Free energy at 298.15 K (Hartree): -404.407051
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -2067.332793063
Atomization energy at 298.15 K (kcal/mol): -2081.124185865
Atomization enthalpy at 298.15 K (kcal/mol): -2093.572081898
Atomization free energy at 298.15 K (kcal/mol): -1918.515896168