Molecule SMILES: C1C(=O)CN1
Rotational constants A, B, C (GHz): 11.54185, 4.90368, 3.63309
Dipole moment mu (Debye): 2.5257
Isotropic polarizability alpha (Bohr^3): 39.34
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 359.152
Zero-point vibrational energy (Hartree): 0.07965
Internal energy at 0 K (Hartree): -247.190194
Internal energy at 298.15 K (Hartree): -247.185543
Enthalpy at 298.15 K (Hartree): -247.184599
Free energy at 298.15 K (Hartree): -247.217688
Heat capacity at 298.15 K (cal/mol K): 16.083
Atomization energy at 0 K (kcal/mol): -941.309308157
Atomization energy at 298.15 K (kcal/mol): -947.278173765
Atomization enthalpy at 298.15 K (kcal/mol): -952.612627774
Atomization free energy at 298.15 K (kcal/mol): -878.934913557