Molecule SMILES: CC(CC1(C)CN1)C#N
Rotational constants A, B, C (GHz): 2.4118, 1.14773, 0.94334
Dipole moment mu (Debye): 4.6111
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1352.9591
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -383.269689
Internal energy at 298.15 K (Hartree): -383.25965
Enthalpy at 298.15 K (Hartree): -383.258705
Free energy at 298.15 K (Hartree): -383.305064
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1990.0111340831
Atomization energy at 298.15 K (kcal/mol): -2002.3755714191
Atomization enthalpy at 298.15 K (kcal/mol): -2014.229843938
Atomization free energy at 298.15 K (kcal/mol): -1849.2232148431