Molecule SMILES: CC(C)(C)CN1CC1
Rotational constants A, B, C (GHz): 3.60625, 1.23514, 1.19412
Dipole moment mu (Debye): 1.015
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1179.504
Zero-point vibrational energy (Hartree): 0.210183
Internal energy at 0 K (Hartree): -330.305632
Internal energy at 298.15 K (Hartree): -330.296063
Enthalpy at 298.15 K (Hartree): -330.295119
Free energy at 298.15 K (Hartree): -330.339322
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -2064.6752924481
Atomization energy at 298.15 K (kcal/mol): -2079.1117645021
Atomization enthalpy at 298.15 K (kcal/mol): -2092.153284049
Atomization free energy at 298.15 K (kcal/mol): -1912.208803209