Molecule SMILES: OC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.944, 2.60392, 2.16091
Dipole moment mu (Debye): 1.1458
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 671.9665
Zero-point vibrational energy (Hartree): 0.119946
Internal energy at 0 K (Hartree): -362.565354
Internal energy at 298.15 K (Hartree): -362.559561
Enthalpy at 298.15 K (Hartree): -362.558617
Free energy at 298.15 K (Hartree): -362.594793
Heat capacity at 298.15 K (cal/mol K): 24.044
Atomization energy at 0 K (kcal/mol): -1464.8388118391
Atomization energy at 298.15 K (kcal/mol): -1474.5357084161
Atomization enthalpy at 298.15 K (kcal/mol): -1482.833259923
Atomization free energy at 298.15 K (kcal/mol): -1362.9326052571