Molecule SMILES: CC12C3CN1C(C=O)C23
Rotational constants A, B, C (GHz): 3.0355, 1.36403, 1.15723
Dipole moment mu (Debye): 3.7684
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1105.068
Zero-point vibrational energy (Hartree): 0.146972
Internal energy at 0 K (Hartree): -401.882413
Internal energy at 298.15 K (Hartree): -401.874399
Enthalpy at 298.15 K (Hartree): -401.873455
Free energy at 298.15 K (Hartree): -401.915189
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1759.605517008
Atomization energy at 298.15 K (kcal/mol): -1770.575001837
Atomization enthalpy at 298.15 K (kcal/mol): -1780.65091385
Atomization free energy at 298.15 K (kcal/mol): -1637.295227782