Molecule SMILES: O=C1CC2C3CN3C2C1
Rotational constants A, B, C (GHz): 3.23317, 1.47049, 1.39753
Dipole moment mu (Debye): 2.1565
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 986.7189
Zero-point vibrational energy (Hartree): 0.149334
Internal energy at 0 K (Hartree): -401.929021
Internal energy at 298.15 K (Hartree): -401.921985
Enthalpy at 298.15 K (Hartree): -401.921041
Free energy at 298.15 K (Hartree): -401.960631
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1788.85245648
Atomization energy at 298.15 K (kcal/mol): -1800.4356451111
Atomization enthalpy at 298.15 K (kcal/mol): -1810.511557124
Atomization free energy at 298.15 K (kcal/mol): -1665.81049176