Molecule SMILES: CC(C)C(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.10314, 1.30657, 1.00313
Dipole moment mu (Debye): 4.1912
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1305.2281
Zero-point vibrational energy (Hartree): 0.18102
Internal energy at 0 K (Hartree): -383.25824
Internal energy at 298.15 K (Hartree): -383.24821
Enthalpy at 298.15 K (Hartree): -383.247266
Free energy at 298.15 K (Hartree): -383.29332
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -1982.826783542
Atomization energy at 298.15 K (kcal/mol): -1995.196868459
Atomization enthalpy at 298.15 K (kcal/mol): -2007.051768487
Atomization free energy at 298.15 K (kcal/mol): -1841.8537491471