Molecule SMILES: O=C1CC2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.63883, 1.86244, 1.59038
Dipole moment mu (Debye): 3.9783
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 846.3194
Zero-point vibrational energy (Hartree): 0.126781
Internal energy at 0 K (Hartree): -400.70891
Internal energy at 298.15 K (Hartree): -400.702976
Enthalpy at 298.15 K (Hartree): -400.702032
Free energy at 298.15 K (Hartree): -400.739112
Heat capacity at 298.15 K (cal/mol K): 25
Atomization energy at 0 K (kcal/mol): -1651.0734428951
Atomization energy at 298.15 K (kcal/mol): -1661.5710409561
Atomization enthalpy at 298.15 K (kcal/mol): -1670.460960959
Atomization free energy at 298.15 K (kcal/mol): -1540.5189072751