Molecule SMILES: CC1(C=O)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.95411, 1.32309, 1.13098
Dipole moment mu (Debye): 3.5082
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1089.7663
Zero-point vibrational energy (Hartree): 0.146756
Internal energy at 0 K (Hartree): -401.855223
Internal energy at 298.15 K (Hartree): -401.847412
Enthalpy at 298.15 K (Hartree): -401.846468
Free energy at 298.15 K (Hartree): -401.887482
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1742.5435472981
Atomization energy at 298.15 K (kcal/mol): -1753.6404164541
Atomization enthalpy at 298.15 K (kcal/mol): -1763.716328467
Atomization free energy at 298.15 K (kcal/mol): -1619.908835919