Molecule SMILES: CC1(C)NC1C(N)C#N
Rotational constants A, B, C (GHz): 2.93697, 0.99633, 0.8859
Dipole moment mu (Debye): 5.642
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1392.1436
Zero-point vibrational energy (Hartree): 0.169907
Internal energy at 0 K (Hartree): -399.314818
Internal energy at 298.15 K (Hartree): -399.304594
Enthalpy at 298.15 K (Hartree): -399.30365
Free energy at 298.15 K (Hartree): -399.350093
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -1869.7258164
Atomization energy at 298.15 K (kcal/mol): -1881.0849843181
Atomization enthalpy at 298.15 K (kcal/mol): -1892.346888341
Atomization free energy at 298.15 K (kcal/mol): -1735.2525202271