Molecule SMILES: O=C1CC2CC3C2N13
Rotational constants A, B, C (GHz): 3.96433, 2.31728, 1.98055
Dipole moment mu (Debye): 4.1651
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 714.7499
Zero-point vibrational energy (Hartree): 0.121008
Internal energy at 0 K (Hartree): -362.650794
Internal energy at 298.15 K (Hartree): -362.645054
Enthalpy at 298.15 K (Hartree): -362.64411
Free energy at 298.15 K (Hartree): -362.680522
Heat capacity at 298.15 K (cal/mol K): 23.27
Atomization energy at 0 K (kcal/mol): -1518.4531807991
Atomization energy at 298.15 K (kcal/mol): -1528.1833353531
Atomization enthalpy at 298.15 K (kcal/mol): -1536.48088686
Atomization free energy at 298.15 K (kcal/mol): -1416.7283243181