Molecule SMILES: CC1(CN1C(=O)C=O)C
Rotational constants A, B, C (GHz): 2.84079, 1.18307, 1.00134
Dipole moment mu (Debye): 2.6229
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1242.9918
Zero-point vibrational energy (Hartree): 0.144253
Internal energy at 0 K (Hartree): -439.096788
Internal energy at 298.15 K (Hartree): -439.087052
Enthalpy at 298.15 K (Hartree): -439.086108
Free energy at 298.15 K (Hartree): -439.131568
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1757.45190612
Atomization energy at 298.15 K (kcal/mol): -1767.3401929421
Atomization enthalpy at 298.15 K (kcal/mol): -1777.4161049551
Atomization free energy at 298.15 K (kcal/mol): -1636.1431212581