Molecule SMILES: C1CC2OC2COC=N1
Rotational constants A, B, C (GHz): 2.41547, 1.73408, 1.11328
Dipole moment mu (Debye): 0.4817
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1074.6418
Zero-point vibrational energy (Hartree): 0.149405
Internal energy at 0 K (Hartree): -439.05575
Internal energy at 298.15 K (Hartree): -439.048098
Enthalpy at 298.15 K (Hartree): -439.047154
Free energy at 298.15 K (Hartree): -439.087962
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1731.7001917781
Atomization energy at 298.15 K (kcal/mol): -1742.896207356
Atomization enthalpy at 298.15 K (kcal/mol): -1752.972119369
Atomization free energy at 298.15 K (kcal/mol): -1608.779963804