Molecule SMILES: CC1(CC1)OC(=O)C#N
Rotational constants A, B, C (GHz): 3.51711, 1.01751, 0.95552
Dipole moment mu (Debye): 4.3833
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1267.9543
Zero-point vibrational energy (Hartree): 0.121936
Internal energy at 0 K (Hartree): -437.905393
Internal energy at 298.15 K (Hartree): -437.896403
Enthalpy at 298.15 K (Hartree): -437.895459
Free energy at 298.15 K (Hartree): -437.939564
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1637.6924409791
Atomization energy at 298.15 K (kcal/mol): -1646.2717440271
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1616640301
Atomization free energy at 298.15 K (kcal/mol): -1529.372464908