Molecule SMILES: C1C2C3COC=NC2C13
Rotational constants A, B, C (GHz): 3.31638, 1.73058, 1.33539
Dipole moment mu (Debye): 2.2101
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 964.682
Zero-point vibrational energy (Hartree): 0.151227
Internal energy at 0 K (Hartree): -401.898466
Internal energy at 298.15 K (Hartree): -401.891766
Enthalpy at 298.15 K (Hartree): -401.890822
Free energy at 298.15 K (Hartree): -401.929875
Heat capacity at 298.15 K (cal/mol K): 26.852
Atomization energy at 0 K (kcal/mol): -1769.6789189851
Atomization energy at 298.15 K (kcal/mol): -1781.47295064
Atomization enthalpy at 298.15 K (kcal/mol): -1791.548862653
Atomization free energy at 298.15 K (kcal/mol): -1646.510824956