Molecule SMILES: COCC12CN1CC2
Rotational constants A, B, C (GHz): 5.35358, 1.17382, 1.08966
Dipole moment mu (Debye): 1.0419
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1153.9726
Zero-point vibrational energy (Hartree): 0.165303
Internal energy at 0 K (Hartree): -365.001626
Internal energy at 298.15 K (Hartree): -364.993407
Enthalpy at 298.15 K (Hartree): -364.992463
Free energy at 298.15 K (Hartree): -365.034877
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1737.918178459
Atomization energy at 298.15 K (kcal/mol): -1749.646949178
Atomization enthalpy at 298.15 K (kcal/mol): -1760.316484705
Atomization free energy at 298.15 K (kcal/mol): -1611.662112641