Molecule SMILES: C1CC1(CNCC#N)O
Rotational constants A, B, C (GHz): 4.47418, 0.6711, 0.65365
Dipole moment mu (Debye): 5.3167
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1726.9097
Zero-point vibrational energy (Hartree): 0.158219
Internal energy at 0 K (Hartree): -419.186267
Internal energy at 298.15 K (Hartree): -419.176623
Enthalpy at 298.15 K (Hartree): -419.175679
Free energy at 298.15 K (Hartree): -419.221632
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1801.329845436
Atomization energy at 298.15 K (kcal/mol): -1812.1644158301
Atomization enthalpy at 298.15 K (kcal/mol): -1822.833323848
Atomization free energy at 298.15 K (kcal/mol): -1673.6505892061