Molecule SMILES: CC(C)C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.21404, 1.25212, 1.09055
Dipole moment mu (Debye): 1.6411
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1221.6996
Zero-point vibrational energy (Hartree): 0.193582
Internal energy at 0 K (Hartree): -367.129884
Internal energy at 298.15 K (Hartree): -367.121047
Enthalpy at 298.15 K (Hartree): -367.120103
Free energy at 298.15 K (Hartree): -367.163172
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -2050.8864096821
Atomization energy at 298.15 K (kcal/mol): -2064.8942930891
Atomization enthalpy at 298.15 K (kcal/mol): -2077.342189122
Atomization free energy at 298.15 K (kcal/mol): -1902.4115051921