Molecule SMILES: OC1COC(=N)C1
Rotational constants A, B, C (GHz): 4.88189, 2.32789, 1.93628
Dipole moment mu (Debye): 4.1525
Isotropic polarizability alpha (Bohr^3): 54.78
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 681.0938
Zero-point vibrational energy (Hartree): 0.114594
Internal energy at 0 K (Hartree): -361.72914
Internal energy at 298.15 K (Hartree): -361.722725
Enthalpy at 298.15 K (Hartree): -361.721781
Free energy at 298.15 K (Hartree): -361.759506
Heat capacity at 298.15 K (cal/mol K): 23.756
Atomization energy at 0 K (kcal/mol): -1334.788199098
Atomization energy at 298.15 K (kcal/mol): -1343.2049773151
Atomization enthalpy at 298.15 K (kcal/mol): -1350.910160326
Atomization free energy at 298.15 K (kcal/mol): -1242.334788092