Molecule SMILES: CC1OC(=N)CC11CO1
Rotational constants A, B, C (GHz): 2.61006, 1.48991, 1.11443
Dipole moment mu (Debye): 3.6516
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1119.629
Zero-point vibrational energy (Hartree): 0.147271
Internal energy at 0 K (Hartree): -439.089879
Internal energy at 298.15 K (Hartree): -439.081603
Enthalpy at 298.15 K (Hartree): -439.080659
Free energy at 298.15 K (Hartree): -439.12299
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1753.116446439
Atomization energy at 298.15 K (kcal/mol): -1763.920896401
Atomization enthalpy at 298.15 K (kcal/mol): -1773.996808414
Atomization free energy at 298.15 K (kcal/mol): -1630.760349056