Molecule SMILES: OC12C3NC1CC23C=O
Rotational constants A, B, C (GHz): 2.72684, 1.50028, 1.24741
Dipole moment mu (Debye): 3.6124
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1023.9903
Zero-point vibrational energy (Hartree): 0.124175
Internal energy at 0 K (Hartree): -437.819027
Internal energy at 298.15 K (Hartree): -437.811388
Enthalpy at 298.15 K (Hartree): -437.810444
Free energy at 298.15 K (Hartree): -437.851149
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1583.4969986851
Atomization energy at 298.15 K (kcal/mol): -1592.9240663921
Atomization enthalpy at 298.15 K (kcal/mol): -1601.813986395
Atomization free energy at 298.15 K (kcal/mol): -1473.891256673