Molecule SMILES: OC1CCOC(=N)C1
Rotational constants A, B, C (GHz): 3.44971, 1.72988, 1.21704
Dipole moment mu (Debye): 2.0608
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 967.4053
Zero-point vibrational energy (Hartree): 0.14376
Internal energy at 0 K (Hartree): -401.017076
Internal energy at 298.15 K (Hartree): -401.009588
Enthalpy at 298.15 K (Hartree): -401.008644
Free energy at 298.15 K (Hartree): -401.048849
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1611.27995966
Atomization energy at 298.15 K (kcal/mol): -1621.689706461
Atomization enthalpy at 298.15 K (kcal/mol): -1631.173249978
Atomization free energy at 298.15 K (kcal/mol): -1497.2113736401