Molecule SMILES: OC1COC11C2CC1N2
Rotational constants A, B, C (GHz): 2.96631, 1.6296, 1.24407
Dipole moment mu (Debye): 3.6126
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1018.983
Zero-point vibrational energy (Hartree): 0.148427
Internal energy at 0 K (Hartree): -438.983822
Internal energy at 298.15 K (Hartree): -438.976156
Enthalpy at 298.15 K (Hartree): -438.975212
Free energy at 298.15 K (Hartree): -439.016078
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1686.564724426
Atomization energy at 298.15 K (kcal/mol): -1697.7519548781
Atomization enthalpy at 298.15 K (kcal/mol): -1707.827866891
Atomization free energy at 298.15 K (kcal/mol): -1563.672106848