Molecule SMILES: CCC1=CCOC(=O)N1
Rotational constants A, B, C (GHz): 2.89698, 1.21261, 0.91026
Dipole moment mu (Debye): 4.779
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1287.5275
Zero-point vibrational energy (Hartree): 0.148464
Internal energy at 0 K (Hartree): -439.146173
Internal energy at 298.15 K (Hartree): -439.137446
Enthalpy at 298.15 K (Hartree): -439.136501
Free energy at 298.15 K (Hartree): -439.180228
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1788.4414380851
Atomization energy at 298.15 K (kcal/mol): -1798.9628814881
Atomization enthalpy at 298.15 K (kcal/mol): -1809.0381659921
Atomization free energy at 298.15 K (kcal/mol): -1666.677709198