Molecule SMILES: OC12CCC1NC2C=O
Rotational constants A, B, C (GHz): 2.49406, 1.42157, 1.26627
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1076.5907
Zero-point vibrational energy (Hartree): 0.146177
Internal energy at 0 K (Hartree): -439.046856
Internal energy at 298.15 K (Hartree): -439.038153
Enthalpy at 298.15 K (Hartree): -439.037209
Free energy at 298.15 K (Hartree): -439.08099
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1726.119126732
Atomization energy at 298.15 K (kcal/mol): -1736.6556303511
Atomization enthalpy at 298.15 K (kcal/mol): -1746.731542364
Atomization free energy at 298.15 K (kcal/mol): -1604.404971056