Molecule SMILES: O=C1NC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.46304, 1.71872, 1.51098
Dipole moment mu (Debye): 3.5954
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 879.5024
Zero-point vibrational energy (Hartree): 0.113167
Internal energy at 0 K (Hartree): -416.649409
Internal energy at 298.15 K (Hartree): -416.642952
Enthalpy at 298.15 K (Hartree): -416.642008
Free energy at 298.15 K (Hartree): -416.679998
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1465.131858542
Atomization energy at 298.15 K (kcal/mol): -1474.412089143
Atomization enthalpy at 298.15 K (kcal/mol): -1482.709013141
Atomization free energy at 298.15 K (kcal/mol): -1361.197542872