Molecule SMILES: CC1(O)C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.29467, 1.83198, 1.40566
Dipole moment mu (Debye): 1.916
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 993.9784
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -439.089011
Internal energy at 298.15 K (Hartree): -439.080811
Enthalpy at 298.15 K (Hartree): -439.079867
Free energy at 298.15 K (Hartree): -439.121391
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1752.5717686271
Atomization energy at 298.15 K (kcal/mol): -1763.4239092731
Atomization enthalpy at 298.15 K (kcal/mol): -1773.499821286
Atomization free energy at 298.15 K (kcal/mol): -1629.7569621651