Molecule SMILES: CCC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 3.73003, 1.19831, 1.0787
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1223.4382
Zero-point vibrational energy (Hartree): 0.195622
Internal energy at 0 K (Hartree): -367.179811
Internal energy at 298.15 K (Hartree): -367.171521
Enthalpy at 298.15 K (Hartree): -367.170577
Free energy at 298.15 K (Hartree): -367.212463
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -2082.216051525
Atomization energy at 298.15 K (kcal/mol): -2096.5671823551
Atomization enthalpy at 298.15 K (kcal/mol): -2109.015078388
Atomization free energy at 298.15 K (kcal/mol): -1933.3420513111