Molecule SMILES: CC(C#N)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.26432, 1.33944, 0.9802
Dipole moment mu (Debye): 4.4885
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1285.0109
Zero-point vibrational energy (Hartree): 0.180493
Internal energy at 0 K (Hartree): -383.259395
Internal energy at 298.15 K (Hartree): -383.249044
Enthalpy at 298.15 K (Hartree): -383.2481
Free energy at 298.15 K (Hartree): -383.294683
Heat capacity at 298.15 K (cal/mol K): 37.498
Atomization energy at 0 K (kcal/mol): -1983.551556437
Atomization energy at 298.15 K (kcal/mol): -1995.7202109651
Atomization enthalpy at 298.15 K (kcal/mol): -2007.575110993
Atomization free energy at 298.15 K (kcal/mol): -1842.7090439141