Molecule SMILES: NC(=O)C1COCCO1
Rotational constants A, B, C (GHz): 3.33984, 1.19503, 0.94008
Dipole moment mu (Debye): 3.7941
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1223.2348
Zero-point vibrational energy (Hartree): 0.148759
Internal energy at 0 K (Hartree): -476.251896
Internal energy at 298.15 K (Hartree): -476.243398
Enthalpy at 298.15 K (Hartree): -476.242454
Free energy at 298.15 K (Hartree): -476.285621
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1718.107719329
Atomization energy at 298.15 K (kcal/mol): -1728.772234784
Atomization enthalpy at 298.15 K (kcal/mol): -1738.848146797
Atomization free energy at 298.15 K (kcal/mol): -1595.8808888