Molecule SMILES: OC12C3CC4C1CN4C23
Rotational constants A, B, C (GHz): 2.72244, 2.1982, 1.68963
Dipole moment mu (Debye): 2.4266
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 857.8589
Zero-point vibrational energy (Hartree): 0.150981
Internal energy at 0 K (Hartree): -401.900765
Internal energy at 298.15 K (Hartree): -401.894525
Enthalpy at 298.15 K (Hartree): -401.893581
Free energy at 298.15 K (Hartree): -401.930859
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1771.121562176
Atomization energy at 298.15 K (kcal/mol): -1783.2042479711
Atomization enthalpy at 298.15 K (kcal/mol): -1793.280159984
Atomization free energy at 298.15 K (kcal/mol): -1647.128293812