Molecule SMILES: O=C(OC1CC1)C1CN1
Rotational constants A, B, C (GHz): 5.12541, 0.81579, 0.78962
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1494.3571
Zero-point vibrational energy (Hartree): 0.147458
Internal energy at 0 K (Hartree): -439.07292
Internal energy at 298.15 K (Hartree): -439.064201
Enthalpy at 298.15 K (Hartree): -439.063256
Free energy at 298.15 K (Hartree): -439.107932
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1742.4745213081
Atomization energy at 298.15 K (kcal/mol): -1753.000984783
Atomization enthalpy at 298.15 K (kcal/mol): -1763.076269287
Atomization free energy at 298.15 K (kcal/mol): -1621.311318534