Molecule SMILES: CCC1NC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.51928, 1.28831, 0.94622
Dipole moment mu (Debye): 4.364
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1263.5372
Zero-point vibrational energy (Hartree): 0.146349
Internal energy at 0 K (Hartree): -439.083191
Internal energy at 298.15 K (Hartree): -439.074162
Enthalpy at 298.15 K (Hartree): -439.073218
Free energy at 298.15 K (Hartree): -439.117349
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1748.919666247
Atomization energy at 298.15 K (kcal/mol): -1759.251601932
Atomization enthalpy at 298.15 K (kcal/mol): -1769.327513945
Atomization free energy at 298.15 K (kcal/mol): -1627.220570787