Molecule SMILES: C1C2C3C4C2CCC1N34
Rotational constants A, B, C (GHz): 2.71883, 2.17204, 1.99002
Dipole moment mu (Debye): 1.5254
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 845.4631
Zero-point vibrational energy (Hartree): 0.176557
Internal energy at 0 K (Hartree): -365.996132
Internal energy at 298.15 K (Hartree): -365.990222
Enthalpy at 298.15 K (Hartree): -365.989278
Free energy at 298.15 K (Hartree): -366.025898
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1967.298445828
Atomization energy at 298.15 K (kcal/mol): -1981.3659425901
Atomization enthalpy at 298.15 K (kcal/mol): -1992.627846613
Atomization free energy at 298.15 K (kcal/mol): -1829.9844164121