Molecule SMILES: C1CC1C1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.49249, 0.99849, 0.98233
Dipole moment mu (Debye): 1.7748
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1281.9516
Zero-point vibrational energy (Hartree): 0.172261
Internal energy at 0 K (Hartree): -365.893506
Internal energy at 298.15 K (Hartree): -365.886155
Enthalpy at 298.15 K (Hartree): -365.885211
Free energy at 298.15 K (Hartree): -365.925645
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1902.8997071941
Atomization energy at 298.15 K (kcal/mol): -1916.0629634871
Atomization enthalpy at 298.15 K (kcal/mol): -1927.32486751
Atomization free energy at 298.15 K (kcal/mol): -1767.074756635