Molecule SMILES: CCC1(CN1)C1(C)CN1
Rotational constants A, B, C (GHz): 2.54171, 1.21851, 1.12075
Dipole moment mu (Debye): 3.1245
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1268.4699
Zero-point vibrational energy (Hartree): 0.20535
Internal energy at 0 K (Hartree): -384.420874
Internal energy at 298.15 K (Hartree): -384.410927
Enthalpy at 298.15 K (Hartree): -384.409983
Free energy at 298.15 K (Hartree): -384.456205
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -2084.5384623341
Atomization energy at 298.15 K (kcal/mol): -2098.7377359861
Atomization enthalpy at 298.15 K (kcal/mol): -2111.778628024
Atomization free energy at 298.15 K (kcal/mol): -1930.351970926