Molecule SMILES: CC(C#N)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.01445, 1.1586, 0.98787
Dipole moment mu (Debye): 4.0614
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.3051
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 1265.1626
Zero-point vibrational energy (Hartree): 0.172089
Internal energy at 0 K (Hartree): -365.979309
Internal energy at 298.15 K (Hartree): -365.970919
Enthalpy at 298.15 K (Hartree): -365.969975
Free energy at 298.15 K (Hartree): -366.012892
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1956.741861921
Atomization energy at 298.15 K (kcal/mol): -1969.253136363
Atomization enthalpy at 298.15 K (kcal/mol): -1980.515040386
Atomization free energy at 298.15 K (kcal/mol): -1821.823034358