Molecule SMILES: CC(C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.52594, 1.91314, 1.56931
Dipole moment mu (Debye): 4.2259
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 916.9467
Zero-point vibrational energy (Hartree): 0.140321
Internal energy at 0 K (Hartree): -363.858962
Internal energy at 298.15 K (Hartree): -363.850318
Enthalpy at 298.15 K (Hartree): -363.849373
Free energy at 298.15 K (Hartree): -363.891834
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1648.737854397
Atomization energy at 298.15 K (kcal/mol): -1658.4228283031
Atomization enthalpy at 298.15 K (kcal/mol): -1667.905744311
Atomization free energy at 298.15 K (kcal/mol): -1535.6149244401