Molecule SMILES: CC1(C)NC1(CO)C#N
Rotational constants A, B, C (GHz): 2.04178, 1.52337, 1.0234
Dipole moment mu (Debye): 4.3792
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1214.3304
Zero-point vibrational energy (Hartree): 0.157604
Internal energy at 0 K (Hartree): -419.198408
Internal energy at 298.15 K (Hartree): -419.188423
Enthalpy at 298.15 K (Hartree): -419.187479
Free energy at 298.15 K (Hartree): -419.233238
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1808.948432205
Atomization energy at 298.15 K (kcal/mol): -1819.5690220301
Atomization enthalpy at 298.15 K (kcal/mol): -1830.237930048
Atomization free energy at 298.15 K (kcal/mol): -1680.93345866