Molecule SMILES: OC12CC3C1C2C31CN1
Rotational constants A, B, C (GHz): 3.86586, 1.31288, 1.26855
Dipole moment mu (Debye): 0.9529
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1047.2834
Zero-point vibrational energy (Hartree): 0.148285
Internal energy at 0 K (Hartree): -401.858602
Internal energy at 298.15 K (Hartree): -401.851282
Enthalpy at 298.15 K (Hartree): -401.850338
Free energy at 298.15 K (Hartree): -401.889902
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1744.6639002091
Atomization energy at 298.15 K (kcal/mol): -1756.0688762841
Atomization enthalpy at 298.15 K (kcal/mol): -1766.144788297
Atomization free energy at 298.15 K (kcal/mol): -1621.4274076991