Molecule SMILES: O=C1NCC11C2CCN12
Rotational constants A, B, C (GHz): 3.05093, 1.61076, 1.25859
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1008.6261
Zero-point vibrational energy (Hartree): 0.137278
Internal energy at 0 K (Hartree): -417.97532
Internal energy at 298.15 K (Hartree): -417.967614
Enthalpy at 298.15 K (Hartree): -417.96667
Free energy at 298.15 K (Hartree): -418.007711
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1669.3013243271
Atomization energy at 298.15 K (kcal/mol): -1679.574901675
Atomization enthalpy at 298.15 K (kcal/mol): -1689.057817683
Atomization free energy at 298.15 K (kcal/mol): -1553.126818103