Molecule SMILES: CC(C#N)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.02488, 1.24556, 1.04884
Dipole moment mu (Debye): 4.4085
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1197.6066
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -382.004541
Internal energy at 298.15 K (Hartree): -381.996242
Enthalpy at 298.15 K (Hartree): -381.995297
Free energy at 298.15 K (Hartree): -382.037875
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1823.970997665
Atomization energy at 298.15 K (kcal/mol): -1835.650195173
Atomization enthalpy at 298.15 K (kcal/mol): -1846.318475682
Atomization free energy at 298.15 K (kcal/mol): -1695.273294328