Molecule SMILES: O=C1C2CN2C11CCC1
Rotational constants A, B, C (GHz): 2.74153, 1.64468, 1.29049
Dipole moment mu (Debye): 2.1169
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1025.6852
Zero-point vibrational energy (Hartree): 0.148154
Internal energy at 0 K (Hartree): -401.910378
Internal energy at 298.15 K (Hartree): -401.902718
Enthalpy at 298.15 K (Hartree): -401.901774
Free energy at 298.15 K (Hartree): -401.942623
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1777.153806193
Atomization energy at 298.15 K (kcal/mol): -1788.3454292081
Atomization enthalpy at 298.15 K (kcal/mol): -1798.421341221
Atomization free energy at 298.15 K (kcal/mol): -1654.5103096881