Molecule SMILES: O=CC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.48759, 1.49898, 1.3441
Dipole moment mu (Debye): 2.654
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 991.521
Zero-point vibrational energy (Hartree): 0.149229
Internal energy at 0 K (Hartree): -401.88525
Internal energy at 298.15 K (Hartree): -401.878199
Enthalpy at 298.15 K (Hartree): -401.877255
Free energy at 298.15 K (Hartree): -401.917081
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1761.3857600411
Atomization energy at 298.15 K (kcal/mol): -1772.959536037
Atomization enthalpy at 298.15 K (kcal/mol): -1783.03544805
Atomization free energy at 298.15 K (kcal/mol): -1638.48247481