Molecule SMILES: O=C1CC2CC3CC3N12
Rotational constants A, B, C (GHz): 2.85472, 1.8, 1.32457
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 977.6728
Zero-point vibrational energy (Hartree): 0.150354
Internal energy at 0 K (Hartree): -401.959416
Internal energy at 298.15 K (Hartree): -401.952455
Enthalpy at 298.15 K (Hartree): -401.951511
Free energy at 298.15 K (Hartree): -401.990861
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1807.925592535
Atomization energy at 298.15 K (kcal/mol): -1819.555844341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.631756354
Atomization free energy at 298.15 K (kcal/mol): -1684.7800888301