Molecule SMILES: CC1(O)CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.48347, 1.26774, 1.17925
Dipole moment mu (Debye): 2.6364
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1099.6044
Zero-point vibrational energy (Hartree): 0.146681
Internal energy at 0 K (Hartree): -439.069977
Internal energy at 298.15 K (Hartree): -439.061606
Enthalpy at 298.15 K (Hartree): -439.060661
Free energy at 298.15 K (Hartree): -439.102757
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1740.6277623211
Atomization energy at 298.15 K (kcal/mol): -1751.372598928
Atomization enthalpy at 298.15 K (kcal/mol): -1761.447883432
Atomization free energy at 298.15 K (kcal/mol): -1618.0639594591