Molecule SMILES: C1CC1C1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.16702, 1.15323, 1.08012
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1190.9391
Zero-point vibrational energy (Hartree): 0.173245
Internal energy at 0 K (Hartree): -365.936981
Internal energy at 298.15 K (Hartree): -365.929642
Enthalpy at 298.15 K (Hartree): -365.928697
Free energy at 298.15 K (Hartree): -365.969159
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1930.1806609691
Atomization energy at 298.15 K (kcal/mol): -1943.3514473701
Atomization enthalpy at 298.15 K (kcal/mol): -1954.612723884
Atomization free energy at 298.15 K (kcal/mol): -1794.3801832611