Molecule SMILES: CNC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 5.24094, 0.61742, 0.5782
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1924.0367
Zero-point vibrational energy (Hartree): 0.169432
Internal energy at 0 K (Hartree): -440.297237
Internal energy at 298.15 K (Hartree): -440.286907
Enthalpy at 298.15 K (Hartree): -440.285963
Free energy at 298.15 K (Hartree): -440.334753
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1882.892837747
Atomization energy at 298.15 K (kcal/mol): -1894.185489711
Atomization enthalpy at 298.15 K (kcal/mol): -1905.447393734
Atomization free energy at 298.15 K (kcal/mol): -1749.929955737