Molecule SMILES: CC12CC=CC1N1CC21
Rotational constants A, B, C (GHz): 2.27063, 2.09137, 1.52962
Dipole moment mu (Debye): 1.8523
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 967.8343
Zero-point vibrational energy (Hartree): 0.172621
Internal energy at 0 K (Hartree): -365.978001
Internal energy at 298.15 K (Hartree): -365.970581
Enthalpy at 298.15 K (Hartree): -365.969637
Free energy at 298.15 K (Hartree): -366.009248
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1955.9210801491
Atomization energy at 298.15 K (kcal/mol): -1969.0410383211
Atomization enthalpy at 298.15 K (kcal/mol): -1980.302942344
Atomization free energy at 298.15 K (kcal/mol): -1819.5363915621