Molecule SMILES: CCN=C1OC2CC12O
Rotational constants A, B, C (GHz): 3.49081, 1.01538, 0.89633
Dipole moment mu (Debye): 1.402
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1359.2331
Zero-point vibrational energy (Hartree): 0.145842
Internal energy at 0 K (Hartree): -439.044952
Internal energy at 298.15 K (Hartree): -439.035934
Enthalpy at 298.15 K (Hartree): -439.03499
Free energy at 298.15 K (Hartree): -439.079495
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1724.9243495961
Atomization energy at 298.15 K (kcal/mol): -1735.26318788
Atomization enthalpy at 298.15 K (kcal/mol): -1745.339099893
Atomization free energy at 298.15 K (kcal/mol): -1603.466845101