Molecule SMILES: O=C1CC2C3CC1N23
Rotational constants A, B, C (GHz): 4.17167, 2.23837, 1.82612
Dipole moment mu (Debye): 2.7463
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 734.5042
Zero-point vibrational energy (Hartree): 0.121156
Internal energy at 0 K (Hartree): -362.645228
Internal energy at 298.15 K (Hartree): -362.639381
Enthalpy at 298.15 K (Hartree): -362.638436
Free energy at 298.15 K (Hartree): -362.675103
Heat capacity at 298.15 K (cal/mol K): 23.41
Atomization energy at 0 K (kcal/mol): -1514.960465705
Atomization energy at 298.15 K (kcal/mol): -1524.6234767961
Atomization enthalpy at 298.15 K (kcal/mol): -1532.920400794
Atomization free energy at 298.15 K (kcal/mol): -1413.327853047