Molecule SMILES: CC1(C#N)C2CCC12O
Rotational constants A, B, C (GHz): 2.60499, 1.52254, 1.21611
Dipole moment mu (Debye): 3.5409
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1074.374
Zero-point vibrational energy (Hartree): 0.146724
Internal energy at 0 K (Hartree): -401.935116
Internal energy at 298.15 K (Hartree): -401.926374
Enthalpy at 298.15 K (Hartree): -401.92543
Free energy at 298.15 K (Hartree): -401.967972
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1792.677123835
Atomization energy at 298.15 K (kcal/mol): -1803.1897821121
Atomization enthalpy at 298.15 K (kcal/mol): -1813.265694125
Atomization free energy at 298.15 K (kcal/mol): -1670.417035329