Molecule SMILES: CC1OC2(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.49072, 1.64584, 1.27037
Dipole moment mu (Debye): 2.9053
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1061.044
Zero-point vibrational energy (Hartree): 0.146352
Internal energy at 0 K (Hartree): -439.070096
Internal energy at 298.15 K (Hartree): -439.061578
Enthalpy at 298.15 K (Hartree): -439.060634
Free energy at 298.15 K (Hartree): -439.102998
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1740.7024358921
Atomization energy at 298.15 K (kcal/mol): -1751.3550286761
Atomization enthalpy at 298.15 K (kcal/mol): -1761.430940689
Atomization free energy at 298.15 K (kcal/mol): -1618.215189128