Molecule SMILES: O=C1NCCN2CC1C2
Rotational constants A, B, C (GHz): 2.63641, 1.75277, 1.28228
Dipole moment mu (Debye): 2.8542
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1014.2395
Zero-point vibrational energy (Hartree): 0.163594
Internal energy at 0 K (Hartree): -419.208069
Internal energy at 298.15 K (Hartree): -419.200799
Enthalpy at 298.15 K (Hartree): -419.199855
Free energy at 298.15 K (Hartree): -419.239624
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1815.010796654
Atomization energy at 298.15 K (kcal/mol): -1827.3350734141
Atomization enthalpy at 298.15 K (kcal/mol): -1838.003981432
Atomization free energy at 298.15 K (kcal/mol): -1684.940731134