Molecule SMILES: O=C(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 4.06215, 1.47625, 1.26781
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 962.4243
Zero-point vibrational energy (Hartree): 0.11874
Internal energy at 0 K (Hartree): -399.759035
Internal energy at 298.15 K (Hartree): -399.75157
Enthalpy at 298.15 K (Hartree): -399.750626
Free energy at 298.15 K (Hartree): -399.791512
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1449.699529705
Atomization energy at 298.15 K (kcal/mol): -1458.346603725
Atomization enthalpy at 298.15 K (kcal/mol): -1466.644155232
Atomization free energy at 298.15 K (kcal/mol): -1349.4436717931