Molecule SMILES: C1C2C1N1C3CC1C23
Rotational constants A, B, C (GHz): 5.29777, 2.14545, 2.05828
Dipole moment mu (Debye): 1.4525
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0976
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 722.9554
Zero-point vibrational energy (Hartree): 0.145326
Internal energy at 0 K (Hartree): -326.636249
Internal energy at 298.15 K (Hartree): -326.630887
Enthalpy at 298.15 K (Hartree): -326.629943
Free energy at 298.15 K (Hartree): -326.665229
Heat capacity at 298.15 K (cal/mol K): 23.543
Atomization energy at 0 K (kcal/mol): -1645.659295243
Atomization energy at 298.15 K (kcal/mol): -1657.404381196
Atomization enthalpy at 298.15 K (kcal/mol): -1666.887924713
Atomization free energy at 298.15 K (kcal/mol): -1530.35012393