Molecule SMILES: C1CC2=CC3NC3CC12
Rotational constants A, B, C (GHz): 3.49394, 1.43468, 1.13446
Dipole moment mu (Debye): 1.3505
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1110.7652
Zero-point vibrational energy (Hartree): 0.174351
Internal energy at 0 K (Hartree): -365.984855
Internal energy at 298.15 K (Hartree): -365.977632
Enthalpy at 298.15 K (Hartree): -365.976688
Free energy at 298.15 K (Hartree): -366.016376
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1960.222026835
Atomization energy at 298.15 K (kcal/mol): -1973.4656042801
Atomization enthalpy at 298.15 K (kcal/mol): -1984.727508303
Atomization free energy at 298.15 K (kcal/mol): -1824.009275714