Molecule SMILES: CC(C)CC1C(C)N1C
Rotational constants A, B, C (GHz): 2.60563, 0.94041, 0.81042
Dipole moment mu (Debye): 1.2894
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1599.7639
Zero-point vibrational energy (Hartree): 0.238436
Internal energy at 0 K (Hartree): -369.591975
Internal energy at 298.15 K (Hartree): -369.580642
Enthalpy at 298.15 K (Hartree): -369.579698
Free energy at 298.15 K (Hartree): -369.628405
Heat capacity at 298.15 K (cal/mol K): 41.833
Atomization energy at 0 K (kcal/mol): -2340.1674311731
Atomization energy at 298.15 K (kcal/mol): -2356.1632630921
Atomization enthalpy at 298.15 K (kcal/mol): -2370.983143145
Atomization free energy at 298.15 K (kcal/mol): -2166.9222364171