Molecule SMILES: O=CC1NCCNC1=O
Rotational constants A, B, C (GHz): 2.45997, 1.51456, 0.99393
Dipole moment mu (Debye): 4.3697
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1152.397
Zero-point vibrational energy (Hartree): 0.137494
Internal energy at 0 K (Hartree): -455.182209
Internal energy at 298.15 K (Hartree): -455.174055
Enthalpy at 298.15 K (Hartree): -455.173111
Free energy at 298.15 K (Hartree): -455.21531
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1662.450181065
Atomization energy at 298.15 K (kcal/mol): -1672.4420068721
Atomization enthalpy at 298.15 K (kcal/mol): -1681.92492288
Atomization free energy at 298.15 K (kcal/mol): -1546.465182559