Molecule SMILES: O=CC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.30378, 1.39694, 1.20035
Dipole moment mu (Debye): 2.3377
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1052.6577
Zero-point vibrational energy (Hartree): 0.148818
Internal energy at 0 K (Hartree): -439.044661
Internal energy at 298.15 K (Hartree): -439.037181
Enthalpy at 298.15 K (Hartree): -439.036237
Free energy at 298.15 K (Hartree): -439.076966
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1724.7417444771
Atomization energy at 298.15 K (kcal/mol): -1736.045691603
Atomization enthalpy at 298.15 K (kcal/mol): -1746.121603616
Atomization free energy at 298.15 K (kcal/mol): -1601.87987484