Molecule SMILES: C1CC1(CCC#N)O
Rotational constants A, B, C (GHz): 5.21425, 0.98415, 0.92558
Dipole moment mu (Debye): 5.3065
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1246.4231
Zero-point vibrational energy (Hartree): 0.140594
Internal energy at 0 K (Hartree): -363.863048
Internal energy at 298.15 K (Hartree): -363.854271
Enthalpy at 298.15 K (Hartree): -363.853327
Free energy at 298.15 K (Hartree): -363.896863
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1651.301856171
Atomization energy at 298.15 K (kcal/mol): -1660.9033713801
Atomization enthalpy at 298.15 K (kcal/mol): -1670.386914897
Atomization free energy at 298.15 K (kcal/mol): -1538.770667201