Molecule SMILES: O=CCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.20583, 1.05488, 0.99404
Dipole moment mu (Debye): 1.2007
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1159.4309
Zero-point vibrational energy (Hartree): 0.117249
Internal energy at 0 K (Hartree): -399.794963
Internal energy at 298.15 K (Hartree): -399.786799
Enthalpy at 298.15 K (Hartree): -399.785855
Free energy at 298.15 K (Hartree): -399.829237
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1472.2446730571
Atomization energy at 298.15 K (kcal/mol): -1480.453118286
Atomization enthalpy at 298.15 K (kcal/mol): -1488.750669793
Atomization free energy at 298.15 K (kcal/mol): -1373.116448818