Molecule SMILES: O=C1CC2CC3C(N1)C23
Rotational constants A, B, C (GHz): 3.28543, 1.60414, 1.35538
Dipole moment mu (Debye): 3.8882
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 973.759
Zero-point vibrational energy (Hartree): 0.151301
Internal energy at 0 K (Hartree): -401.967093
Internal energy at 298.15 K (Hartree): -401.960302
Enthalpy at 298.15 K (Hartree): -401.959358
Free energy at 298.15 K (Hartree): -401.998194
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1812.742979128
Atomization energy at 298.15 K (kcal/mol): -1824.4799074641
Atomization enthalpy at 298.15 K (kcal/mol): -1834.555819477
Atomization free energy at 298.15 K (kcal/mol): -1689.3816123271