Molecule SMILES: O=C1CCN=C2CCN12
Rotational constants A, B, C (GHz): 2.37066, 1.98493, 1.12542
Dipole moment mu (Debye): 1.8617
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1048.7821
Zero-point vibrational energy (Hartree): 0.138662
Internal energy at 0 K (Hartree): -418.048681
Internal energy at 298.15 K (Hartree): -418.041251
Enthalpy at 298.15 K (Hartree): -418.040307
Free energy at 298.15 K (Hartree): -418.080789
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1715.336012076
Atomization energy at 298.15 K (kcal/mol): -1725.782781908
Atomization enthalpy at 298.15 K (kcal/mol): -1735.265697916
Atomization free energy at 298.15 K (kcal/mol): -1598.983920805