Molecule SMILES: CC1NC1(C)CCC#N
Rotational constants A, B, C (GHz): 4.27149, 0.7195, 0.68164
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1693.7148
Zero-point vibrational energy (Hartree): 0.181316
Internal energy at 0 K (Hartree): -383.273407
Internal energy at 298.15 K (Hartree): -383.263108
Enthalpy at 298.15 K (Hartree): -383.262164
Free energy at 298.15 K (Hartree): -383.309192
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1992.3442125451
Atomization energy at 298.15 K (kcal/mol): -2004.5454975411
Atomization enthalpy at 298.15 K (kcal/mol): -2016.400397569
Atomization free energy at 298.15 K (kcal/mol): -1851.813571995