Molecule SMILES: O=C1C2CCNC1CN2
Rotational constants A, B, C (GHz): 2.20458, 1.78152, 1.73951
Dipole moment mu (Debye): 2.7735
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 948.4965
Zero-point vibrational energy (Hartree): 0.16387
Internal energy at 0 K (Hartree): -419.213965
Internal energy at 298.15 K (Hartree): -419.206707
Enthalpy at 298.15 K (Hartree): -419.205763
Free energy at 298.15 K (Hartree): -419.24541
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1818.710589718
Atomization energy at 298.15 K (kcal/mol): -1831.0423965861
Atomization enthalpy at 298.15 K (kcal/mol): -1841.711304604
Atomization free energy at 298.15 K (kcal/mol): -1688.5714982081