Molecule SMILES: OC12CCOC1C1NC21
Rotational constants A, B, C (GHz): 2.21833, 2.08218, 1.55008
Dipole moment mu (Debye): 2.8673
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 929.6994
Zero-point vibrational energy (Hartree): 0.149139
Internal energy at 0 K (Hartree): -439.030282
Internal energy at 298.15 K (Hartree): -439.02293
Enthalpy at 298.15 K (Hartree): -439.021986
Free energy at 298.15 K (Hartree): -439.061721
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1715.7187925661
Atomization energy at 298.15 K (kcal/mol): -1727.103060844
Atomization enthalpy at 298.15 K (kcal/mol): -1737.1789728571
Atomization free energy at 298.15 K (kcal/mol): -1592.313500135