Molecule SMILES: O=C1CCOC1C1CN1
Rotational constants A, B, C (GHz): 2.74448, 1.41353, 1.09192
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1132.2343
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -439.073126
Internal energy at 298.15 K (Hartree): -439.064979
Enthalpy at 298.15 K (Hartree): -439.064035
Free energy at 298.15 K (Hartree): -439.106552
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1742.6037881621
Atomization energy at 298.15 K (kcal/mol): -1753.489186785
Atomization enthalpy at 298.15 K (kcal/mol): -1763.565098798
Atomization free energy at 298.15 K (kcal/mol): -1620.445356114