Molecule SMILES: C1CC(C1)N=COC=O
Rotational constants A, B, C (GHz): 5.92952, 0.6627, 0.62101
Dipole moment mu (Debye): 4.1136
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1755.5573
Zero-point vibrational energy (Hartree): 0.146568
Internal energy at 0 K (Hartree): -439.093677
Internal energy at 298.15 K (Hartree): -439.084673
Enthalpy at 298.15 K (Hartree): -439.083729
Free energy at 298.15 K (Hartree): -439.128771
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1755.499725621
Atomization energy at 298.15 K (kcal/mol): -1765.847349031
Atomization enthalpy at 298.15 K (kcal/mol): -1775.923261044
Atomization free energy at 298.15 K (kcal/mol): -1634.387978585