Molecule SMILES: NC1=NCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.85298, 1.39215, 1.08916
Dipole moment mu (Debye): 4.8978
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1110.1282
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -455.173729
Internal energy at 298.15 K (Hartree): -455.165165
Enthalpy at 298.15 K (Hartree): -455.16422
Free energy at 298.15 K (Hartree): -455.207609
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1657.128904745
Atomization energy at 298.15 K (kcal/mol): -1666.863451862
Atomization enthalpy at 298.15 K (kcal/mol): -1676.345740361
Atomization free energy at 298.15 K (kcal/mol): -1541.63273575