Molecule SMILES: N=C1CN2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.39189, 1.69811, 1.42006
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 930.5471
Zero-point vibrational energy (Hartree): 0.138905
Internal energy at 0 K (Hartree): -417.966796
Internal energy at 298.15 K (Hartree): -417.960148
Enthalpy at 298.15 K (Hartree): -417.959203
Free energy at 298.15 K (Hartree): -417.997889
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1663.952437611
Atomization energy at 298.15 K (kcal/mol): -1674.889919481
Atomization enthalpy at 298.15 K (kcal/mol): -1684.37220798
Atomization free energy at 298.15 K (kcal/mol): -1546.963424705