Molecule SMILES: OC1CCNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.28868, 1.73676, 1.03328
Dipole moment mu (Debye): 5.1353
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1113.4375
Zero-point vibrational energy (Hartree): 0.137464
Internal energy at 0 K (Hartree): -455.169003
Internal energy at 298.15 K (Hartree): -455.160842
Enthalpy at 298.15 K (Hartree): -455.159898
Free energy at 298.15 K (Hartree): -455.201915
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1654.163297211
Atomization energy at 298.15 K (kcal/mol): -1664.150730455
Atomization enthalpy at 298.15 K (kcal/mol): -1673.633646463
Atomization free energy at 298.15 K (kcal/mol): -1538.059699504