Molecule SMILES: CC1(CO1)C1CC1C#N
Rotational constants A, B, C (GHz): 2.46552, 1.41049, 1.20496
Dipole moment mu (Debye): 5.412
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1111.8052
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -401.934063
Internal energy at 298.15 K (Hartree): -401.925268
Enthalpy at 298.15 K (Hartree): -401.924324
Free energy at 298.15 K (Hartree): -401.967715
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1792.016356858
Atomization energy at 298.15 K (kcal/mol): -1802.4957571581
Atomization enthalpy at 298.15 K (kcal/mol): -1812.571669171
Atomization free energy at 298.15 K (kcal/mol): -1670.255765516