Molecule SMILES: NC1CCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.87722, 1.40717, 0.98748
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1158.2288
Zero-point vibrational energy (Hartree): 0.137587
Internal energy at 0 K (Hartree): -455.193113
Internal energy at 298.15 K (Hartree): -455.184836
Enthalpy at 298.15 K (Hartree): -455.183892
Free energy at 298.15 K (Hartree): -455.226456
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1669.292539201
Atomization energy at 298.15 K (kcal/mol): -1679.207181401
Atomization enthalpy at 298.15 K (kcal/mol): -1688.690097409
Atomization free energy at 298.15 K (kcal/mol): -1553.459397873