Molecule SMILES: O=C1CC2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.44685, 1.64512, 1.43042
Dipole moment mu (Debye): 3.7621
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 944.6841
Zero-point vibrational energy (Hartree): 0.150828
Internal energy at 0 K (Hartree): -401.941362
Internal energy at 298.15 K (Hartree): -401.934877
Enthalpy at 298.15 K (Hartree): -401.933932
Free energy at 298.15 K (Hartree): -401.972084
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1796.5965450491
Atomization energy at 298.15 K (kcal/mol): -1808.5254911391
Atomization enthalpy at 298.15 K (kcal/mol): -1818.600775643
Atomization free energy at 298.15 K (kcal/mol): -1672.9973523371