Molecule SMILES: CCC1(CN1C)CC
Rotational constants A, B, C (GHz): 2.05437, 1.90992, 1.20389
Dipole moment mu (Debye): 1.1328
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1150.3087
Zero-point vibrational energy (Hartree): 0.20997
Internal energy at 0 K (Hartree): -330.306151
Internal energy at 298.15 K (Hartree): -330.296062
Enthalpy at 298.15 K (Hartree): -330.295118
Free energy at 298.15 K (Hartree): -330.34136
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -2065.000969619
Atomization energy at 298.15 K (kcal/mol): -2079.1111369931
Atomization enthalpy at 298.15 K (kcal/mol): -2092.15265654
Atomization free energy at 298.15 K (kcal/mol): -1913.4876665511