Molecule SMILES: CC1CN1CC#N
Rotational constants A, B, C (GHz): 7.19149, 1.47483, 1.33343
Dipole moment mu (Debye): 4.8145
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 895.0573
Zero-point vibrational energy (Hartree): 0.124571
Internal energy at 0 K (Hartree): -304.677606
Internal energy at 298.15 K (Hartree): -304.67017
Enthalpy at 298.15 K (Hartree): -304.669226
Free energy at 298.15 K (Hartree): -304.709518
Heat capacity at 298.15 K (cal/mol K): 26.16
Atomization energy at 0 K (kcal/mol): -1426.85506456
Atomization energy at 298.15 K (kcal/mol): -1435.520336341
Atomization enthalpy at 298.15 K (kcal/mol): -1443.818515357
Atomization free energy at 298.15 K (kcal/mol): -1328.890242007