Molecule SMILES: CC1(CC#N)CC1CO
Rotational constants A, B, C (GHz): 4.42878, 0.76626, 0.729
Dipole moment mu (Debye): 4.4916
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1569.0806
Zero-point vibrational energy (Hartree): 0.169207
Internal energy at 0 K (Hartree): -403.148378
Internal energy at 298.15 K (Hartree): -403.138226
Enthalpy at 298.15 K (Hartree): -403.137282
Free energy at 298.15 K (Hartree): -403.183886
Heat capacity at 298.15 K (cal/mol K): 36.535
Atomization energy at 0 K (kcal/mol): -1926.158328279
Atomization energy at 298.15 K (kcal/mol): -1937.563304354
Atomization enthalpy at 298.15 K (kcal/mol): -1948.825208377
Atomization free energy at 298.15 K (kcal/mol): -1792.191431869