Molecule SMILES: CC1(CO)COC=N1
Rotational constants A, B, C (GHz): 3.56583, 1.65097, 1.52339
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 898.085
Zero-point vibrational energy (Hartree): 0.142722
Internal energy at 0 K (Hartree): -401.013469
Internal energy at 298.15 K (Hartree): -401.005624
Enthalpy at 298.15 K (Hartree): -401.00468
Free energy at 298.15 K (Hartree): -401.045797
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1609.016534697
Atomization energy at 298.15 K (kcal/mol): -1619.202260785
Atomization enthalpy at 298.15 K (kcal/mol): -1628.685804302
Atomization free energy at 298.15 K (kcal/mol): -1495.296216172