Molecule SMILES: C1CC(C1)NCC#N
Rotational constants A, B, C (GHz): 7.52827, 0.86012, 0.8156
Dipole moment mu (Debye): 4.3222
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1380.3558
Zero-point vibrational energy (Hartree): 0.154808
Internal energy at 0 K (Hartree): -343.974262
Internal energy at 298.15 K (Hartree): -343.966042
Enthalpy at 298.15 K (Hartree): -343.965097
Free energy at 298.15 K (Hartree): -344.007761
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1708.818703602
Atomization energy at 298.15 K (kcal/mol): -1719.658294068
Atomization enthalpy at 298.15 K (kcal/mol): -1729.734206081
Atomization free energy at 298.15 K (kcal/mol): -1589.351657655