Molecule SMILES: O=C1CC2CN2C11CC1
Rotational constants A, B, C (GHz): 2.482, 1.90053, 1.29679
Dipole moment mu (Debye): 1.9424
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1000.9901
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -401.939821
Internal energy at 298.15 K (Hartree): -401.93232
Enthalpy at 298.15 K (Hartree): -401.931376
Free energy at 298.15 K (Hartree): -401.971766
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1795.62955368
Atomization energy at 298.15 K (kcal/mol): -1806.920950626
Atomization enthalpy at 298.15 K (kcal/mol): -1816.996862639
Atomization free energy at 298.15 K (kcal/mol): -1672.7978044751