Molecule SMILES: CC1CC(C1)NCC#N
Rotational constants A, B, C (GHz): 6.2645, 0.62633, 0.60582
Dipole moment mu (Debye): 4.4266
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1849.2197
Zero-point vibrational energy (Hartree): 0.182549
Internal energy at 0 K (Hartree): -383.264758
Internal energy at 298.15 K (Hartree): -383.255063
Enthalpy at 298.15 K (Hartree): -383.254119
Free energy at 298.15 K (Hartree): -383.300337
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1986.916887204
Atomization energy at 298.15 K (kcal/mol): -1999.4971876361
Atomization enthalpy at 298.15 K (kcal/mol): -2011.352087664
Atomization free energy at 298.15 K (kcal/mol): -1846.2569798001