Molecule SMILES: O=C1CC2C3CC3N12
Rotational constants A, B, C (GHz): 3.98938, 2.22331, 1.86222
Dipole moment mu (Debye): 3.6525
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 738.7097
Zero-point vibrational energy (Hartree): 0.120176
Internal energy at 0 K (Hartree): -362.620539
Internal energy at 298.15 K (Hartree): -362.614495
Enthalpy at 298.15 K (Hartree): -362.613551
Free energy at 298.15 K (Hartree): -362.65055
Heat capacity at 298.15 K (cal/mol K): 24.141
Atomization energy at 0 K (kcal/mol): -1499.4678960041
Atomization energy at 298.15 K (kcal/mol): -1509.0072878221
Atomization enthalpy at 298.15 K (kcal/mol): -1517.304839329
Atomization free energy at 298.15 K (kcal/mol): -1397.92062457