Molecule SMILES: CC12CCN=C1OCO2
Rotational constants A, B, C (GHz): 2.73941, 1.79247, 1.40341
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 971.775
Zero-point vibrational energy (Hartree): 0.149483
Internal energy at 0 K (Hartree): -439.099226
Internal energy at 298.15 K (Hartree): -439.091713
Enthalpy at 298.15 K (Hartree): -439.090769
Free energy at 298.15 K (Hartree): -439.130856
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1758.981773062
Atomization energy at 298.15 K (kcal/mol): -1770.2650123911
Atomization enthalpy at 298.15 K (kcal/mol): -1780.3409244041
Atomization free energy at 298.15 K (kcal/mol): -1635.69633485