Molecule SMILES: CC1=NCCCC(=O)O1
Rotational constants A, B, C (GHz): 2.15507, 1.71936, 1.01391
Dipole moment mu (Debye): 2.6792
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1168.5095
Zero-point vibrational energy (Hartree): 0.147675
Internal energy at 0 K (Hartree): -439.136331
Internal energy at 298.15 K (Hartree): -439.127753
Enthalpy at 298.15 K (Hartree): -439.126809
Free energy at 298.15 K (Hartree): -439.170001
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1782.265494507
Atomization energy at 298.15 K (kcal/mol): -1792.8804367511
Atomization enthalpy at 298.15 K (kcal/mol): -1802.956348764
Atomization free energy at 298.15 K (kcal/mol): -1660.2601746551