Molecule SMILES: CC(OC=O)C1CN1
Rotational constants A, B, C (GHz): 3.01828, 1.48208, 1.12114
Dipole moment mu (Debye): 3.4328
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1071.0375
Zero-point vibrational energy (Hartree): 0.141157
Internal energy at 0 K (Hartree): -400.994114
Internal energy at 298.15 K (Hartree): -400.985592
Enthalpy at 298.15 K (Hartree): -400.984648
Free energy at 298.15 K (Hartree): -401.028164
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1596.8710980021
Atomization energy at 298.15 K (kcal/mol): -1606.632000497
Atomization enthalpy at 298.15 K (kcal/mol): -1616.115544014
Atomization free energy at 298.15 K (kcal/mol): -1484.231349975