Molecule SMILES: CC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.86857, 2.35436, 1.79289
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 776.5038
Zero-point vibrational energy (Hartree): 0.142533
Internal energy at 0 K (Hartree): -326.608448
Internal energy at 298.15 K (Hartree): -326.601802
Enthalpy at 298.15 K (Hartree): -326.600858
Free energy at 298.15 K (Hartree): -326.63884
Heat capacity at 298.15 K (cal/mol K): 26.54
Atomization energy at 0 K (kcal/mol): -1628.213917534
Atomization energy at 298.15 K (kcal/mol): -1639.1532819311
Atomization enthalpy at 298.15 K (kcal/mol): -1648.636825448
Atomization free energy at 298.15 K (kcal/mol): -1513.7907889291