Molecule SMILES: O=C1NC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.96171, 1.77099, 1.55176
Dipole moment mu (Debye): 4.2463
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 918.4465
Zero-point vibrational energy (Hartree): 0.152336
Internal energy at 0 K (Hartree): -402.005507
Internal energy at 298.15 K (Hartree): -401.998928
Enthalpy at 298.15 K (Hartree): -401.997983
Free energy at 298.15 K (Hartree): -402.036415
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1836.848109854
Atomization energy at 298.15 K (kcal/mol): -1848.718070098
Atomization enthalpy at 298.15 K (kcal/mol): -1858.793354602
Atomization free energy at 298.15 K (kcal/mol): -1713.365633816