Molecule SMILES: COC(C=O)C1CN1C
Rotational constants A, B, C (GHz): 2.20281, 1.26123, 0.91486
Dipole moment mu (Debye): 2.3986
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1335.1265
Zero-point vibrational energy (Hartree): 0.16736
Internal energy at 0 K (Hartree): -440.237491
Internal energy at 298.15 K (Hartree): -440.227193
Enthalpy at 298.15 K (Hartree): -440.226249
Free energy at 298.15 K (Hartree): -440.273573
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1845.4016850331
Atomization energy at 298.15 K (kcal/mol): -1856.714417285
Atomization enthalpy at 298.15 K (kcal/mol): -1867.976321308
Atomization free energy at 298.15 K (kcal/mol): -1711.538955117