Molecule SMILES: NC12CC(OC1=O)C=C2
Rotational constants A, B, C (GHz): 2.46996, 2.0617, 1.55339
Dipole moment mu (Debye): 3.0969
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 890.2167
Zero-point vibrational energy (Hartree): 0.126411
Internal energy at 0 K (Hartree): -437.912815
Internal energy at 298.15 K (Hartree): -437.905684
Enthalpy at 298.15 K (Hartree): -437.90474
Free energy at 298.15 K (Hartree): -437.944187
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1642.3498127771
Atomization energy at 298.15 K (kcal/mol): -1652.095655056
Atomization enthalpy at 298.15 K (kcal/mol): -1660.985575059
Atomization free energy at 298.15 K (kcal/mol): -1532.273439015