Molecule SMILES: CC1COCOC=NC1
Rotational constants A, B, C (GHz): 2.56763, 1.5083, 1.06921
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1164.6352
Zero-point vibrational energy (Hartree): 0.172135
Internal energy at 0 K (Hartree): -440.282306
Internal energy at 298.15 K (Hartree): -440.273832
Enthalpy at 298.15 K (Hartree): -440.272888
Free energy at 298.15 K (Hartree): -440.315148
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1873.5235008681
Atomization energy at 298.15 K (kcal/mol): -1885.980809536
Atomization enthalpy at 298.15 K (kcal/mol): -1897.242713559
Atomization free energy at 298.15 K (kcal/mol): -1737.627641792