Molecule SMILES: CC1(CO1)C#N
Rotational constants A, B, C (GHz): 5.99149, 3.23476, 2.47902
Dipole moment mu (Debye): 3.8379
Isotropic polarizability alpha (Bohr^3): 47.2
HOMO energy (Hartree): -0.3007
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 525.818
Zero-point vibrational energy (Hartree): 0.083704
Internal energy at 0 K (Hartree): -285.281032
Internal energy at 298.15 K (Hartree): -285.275044
Enthalpy at 298.15 K (Hartree): -285.2741
Free energy at 298.15 K (Hartree): -285.310299
Heat capacity at 298.15 K (cal/mol K): 20.903
Atomization energy at 0 K (kcal/mol): -1094.462919751
Atomization energy at 298.15 K (kcal/mol): -1100.481986079
Atomization enthalpy at 298.15 K (kcal/mol): -1106.408808584
Atomization free energy at 298.15 K (kcal/mol): -1024.073980203