Molecule SMILES: OC12C3CC(NC1=O)C23
Rotational constants A, B, C (GHz): 2.67796, 2.01751, 1.41242
Dipole moment mu (Debye): 3.5808
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 909.4313
Zero-point vibrational energy (Hartree): 0.126068
Internal energy at 0 K (Hartree): -437.889161
Internal energy at 298.15 K (Hartree): -437.88224
Enthalpy at 298.15 K (Hartree): -437.881295
Free energy at 298.15 K (Hartree): -437.920093
Heat capacity at 298.15 K (cal/mol K): 28.302
Atomization energy at 0 K (kcal/mol): -1627.506714891
Atomization energy at 298.15 K (kcal/mol): -1637.38433406
Atomization enthalpy at 298.15 K (kcal/mol): -1646.273626554
Atomization free energy at 298.15 K (kcal/mol): -1517.154237169