Molecule SMILES: O=CC1CN1CC1CN1
Rotational constants A, B, C (GHz): 4.49014, 0.80326, 0.75385
Dipole moment mu (Debye): 0.9839
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1512.6374
Zero-point vibrational energy (Hartree): 0.158782
Internal energy at 0 K (Hartree): -419.145627
Internal energy at 298.15 K (Hartree): -419.136705
Enthalpy at 298.15 K (Hartree): -419.135761
Free energy at 298.15 K (Hartree): -419.180374
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1775.827879676
Atomization energy at 298.15 K (kcal/mol): -1787.115511568
Atomization enthalpy at 298.15 K (kcal/mol): -1797.784419586
Atomization free energy at 298.15 K (kcal/mol): -1647.760822884