Molecule SMILES: CC12CC3C1N3CC=C2
Rotational constants A, B, C (GHz): 2.66735, 1.96444, 1.43624
Dipole moment mu (Debye): 1.0716
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 976.9543
Zero-point vibrational energy (Hartree): 0.172648
Internal energy at 0 K (Hartree): -365.980251
Internal energy at 298.15 K (Hartree): -365.972888
Enthalpy at 298.15 K (Hartree): -365.971944
Free energy at 298.15 K (Hartree): -366.011405
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1957.3329753991
Atomization energy at 298.15 K (kcal/mol): -1970.4887015841
Atomization enthalpy at 298.15 K (kcal/mol): -1981.750605607
Atomization free energy at 298.15 K (kcal/mol): -1820.8899284751