Molecule SMILES: OC1CC2OC(=N)CC12
Rotational constants A, B, C (GHz): 2.72409, 1.52897, 1.32108
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1025.5499
Zero-point vibrational energy (Hartree): 0.149121
Internal energy at 0 K (Hartree): -439.093614
Internal energy at 298.15 K (Hartree): -439.08584
Enthalpy at 298.15 K (Hartree): -439.084896
Free energy at 298.15 K (Hartree): -439.126699
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1755.4601925541
Atomization energy at 298.15 K (kcal/mol): -1766.5796520341
Atomization enthalpy at 298.15 K (kcal/mol): -1776.655564047
Atomization free energy at 298.15 K (kcal/mol): -1633.087779937