Molecule SMILES: COC(=O)CCOC=N
Rotational constants A, B, C (GHz): 8.15028, 0.53555, 0.50728
Dipole moment mu (Debye): 2.663
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 2091.4689
Zero-point vibrational energy (Hartree): 0.144998
Internal energy at 0 K (Hartree): -476.249627
Internal energy at 298.15 K (Hartree): -476.239039
Enthalpy at 298.15 K (Hartree): -476.238095
Free energy at 298.15 K (Hartree): -476.288155
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1716.6839014081
Atomization energy at 298.15 K (kcal/mol): -1726.036923053
Atomization enthalpy at 298.15 K (kcal/mol): -1736.112835066
Atomization free energy at 298.15 K (kcal/mol): -1597.470996606