Molecule SMILES: CCC(=O)c1cnno1
Rotational constants A, B, C (GHz): 4.61218, 1.00599, 0.83427
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1316.8251
Zero-point vibrational energy (Hartree): 0.110878
Internal energy at 0 K (Hartree): -453.943754
Internal energy at 298.15 K (Hartree): -453.93533
Enthalpy at 298.15 K (Hartree): -453.934386
Free energy at 298.15 K (Hartree): -453.977932
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1513.1601423841
Atomization energy at 298.15 K (kcal/mol): -1521.2054352731
Atomization enthalpy at 298.15 K (kcal/mol): -1529.5023592711
Atomization free energy at 298.15 K (kcal/mol): -1411.2219328431