Molecule SMILES: CC(C)C12C3CC1CN23
Rotational constants A, B, C (GHz): 2.87764, 1.41659, 1.20946
Dipole moment mu (Debye): 1.6716
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1153.5509
Zero-point vibrational energy (Hartree): 0.194674
Internal energy at 0 K (Hartree): -367.157127
Internal energy at 298.15 K (Hartree): -367.148507
Enthalpy at 298.15 K (Hartree): -367.147563
Free energy at 298.15 K (Hartree): -367.190329
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -2067.9816373691
Atomization energy at 298.15 K (kcal/mol): -2082.1256902291
Atomization enthalpy at 298.15 K (kcal/mol): -2094.573586262
Atomization free energy at 298.15 K (kcal/mol): -1919.4527671051