Molecule SMILES: O=CC12COC1CN2
Rotational constants A, B, C (GHz): 3.5744, 1.96181, 1.54551
Dipole moment mu (Debye): 2.6047
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 826.4844
Zero-point vibrational energy (Hartree): 0.118907
Internal energy at 0 K (Hartree): -399.751379
Internal energy at 298.15 K (Hartree): -399.744403
Enthalpy at 298.15 K (Hartree): -399.743458
Free energy at 298.15 K (Hartree): -399.782845
Heat capacity at 298.15 K (cal/mol K): 25.649
Atomization energy at 0 K (kcal/mol): -1444.895320801
Atomization energy at 298.15 K (kcal/mol): -1453.849246722
Atomization enthalpy at 298.15 K (kcal/mol): -1462.14617072
Atomization free energy at 298.15 K (kcal/mol): -1344.00505129