Molecule SMILES: O=CC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.2691, 1.49623, 1.32173
Dipole moment mu (Debye): 1.3384
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 945.3797
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -400.696195
Internal energy at 298.15 K (Hartree): -400.689492
Enthalpy at 298.15 K (Hartree): -400.688548
Free energy at 298.15 K (Hartree): -400.727627
Heat capacity at 298.15 K (cal/mol K): 26.339
Atomization energy at 0 K (kcal/mol): -1643.09466596
Atomization energy at 298.15 K (kcal/mol): -1653.1097096
Atomization enthalpy at 298.15 K (kcal/mol): -1661.999629603
Atomization free energy at 298.15 K (kcal/mol): -1533.31196641