Molecule SMILES: O=C1NCC11CN1
Rotational constants A, B, C (GHz): 4.35145, 2.80413, 1.97053
Dipole moment mu (Debye): 2.6318
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 646.9635
Zero-point vibrational energy (Hartree): 0.103059
Internal energy at 0 K (Hartree): -340.623533
Internal energy at 298.15 K (Hartree): -340.617191
Enthalpy at 298.15 K (Hartree): -340.616247
Free energy at 298.15 K (Hartree): -340.653829
Heat capacity at 298.15 K (cal/mol K): 22.831
Atomization energy at 0 K (kcal/mol): -1256.590537554
Atomization energy at 298.15 K (kcal/mol): -1264.164571184
Atomization enthalpy at 298.15 K (kcal/mol): -1271.27675819
Atomization free energy at 298.15 K (kcal/mol): -1170.726598557