Molecule SMILES: O=C1COC1C1CN1
Rotational constants A, B, C (GHz): 4.04209, 1.60863, 1.36215
Dipole moment mu (Debye): 2.1161
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 909.2892
Zero-point vibrational energy (Hartree): 0.118634
Internal energy at 0 K (Hartree): -399.757983
Internal energy at 298.15 K (Hartree): -399.750742
Enthalpy at 298.15 K (Hartree): -399.749798
Free energy at 298.15 K (Hartree): -399.790098
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1449.0393902371
Atomization energy at 298.15 K (kcal/mol): -1457.827026273
Atomization enthalpy at 298.15 K (kcal/mol): -1466.12457778
Atomization free energy at 298.15 K (kcal/mol): -1348.556374067