Molecule SMILES: O=CC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.94306, 1.48869, 1.36673
Dipole moment mu (Debye): 4.3631
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 950.9429
Zero-point vibrational energy (Hartree): 0.125191
Internal energy at 0 K (Hartree): -400.695717
Internal energy at 298.15 K (Hartree): -400.68904
Enthalpy at 298.15 K (Hartree): -400.688096
Free energy at 298.15 K (Hartree): -400.727026
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1642.7947166581
Atomization energy at 298.15 K (kcal/mol): -1652.826075532
Atomization enthalpy at 298.15 K (kcal/mol): -1661.715995535
Atomization free energy at 298.15 K (kcal/mol): -1532.9348335011