Molecule SMILES: O=C1NCC(N1)C1CN1
Rotational constants A, B, C (GHz): 2.96241, 1.32216, 1.14363
Dipole moment mu (Debye): 3.6403
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1113.9993
Zero-point vibrational energy (Hartree): 0.150772
Internal energy at 0 K (Hartree): -435.284207
Internal energy at 298.15 K (Hartree): -435.276041
Enthalpy at 298.15 K (Hartree): -435.275097
Free energy at 298.15 K (Hartree): -435.317749
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1714.183905552
Atomization energy at 298.15 K (kcal/mol): -1725.0567539951
Atomization enthalpy at 298.15 K (kcal/mol): -1735.132666008
Atomization free energy at 298.15 K (kcal/mol): -1591.738074382