Molecule SMILES: CC12NC1CC2C1CO1
Rotational constants A, B, C (GHz): 2.94963, 1.21862, 1.01411
Dipole moment mu (Debye): 3.172
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1236.952
Zero-point vibrational energy (Hartree): 0.170799
Internal energy at 0 K (Hartree): -403.082658
Internal energy at 298.15 K (Hartree): -403.0741
Enthalpy at 298.15 K (Hartree): -403.073156
Free energy at 298.15 K (Hartree): -403.116082
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1884.918436799
Atomization energy at 298.15 K (kcal/mol): -1897.32366222
Atomization enthalpy at 298.15 K (kcal/mol): -1908.585566243
Atomization free energy at 298.15 K (kcal/mol): -1749.643811633