Molecule SMILES: CC1COCC1C#N
Rotational constants A, B, C (GHz): 3.17334, 1.82429, 1.27822
Dipole moment mu (Debye): 3.0149
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 947.9999
Zero-point vibrational energy (Hartree): 0.143527
Internal energy at 0 K (Hartree): -363.884577
Internal energy at 298.15 K (Hartree): -363.876758
Enthalpy at 298.15 K (Hartree): -363.875814
Free energy at 298.15 K (Hartree): -363.918343
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1664.811497432
Atomization energy at 298.15 K (kcal/mol): -1675.014166263
Atomization enthalpy at 298.15 K (kcal/mol): -1684.49770978
Atomization free energy at 298.15 K (kcal/mol): -1552.249560521