Molecule SMILES: CCC(C)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.75555, 0.9307, 0.90608
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1402.2035
Zero-point vibrational energy (Hartree): 0.171334
Internal energy at 0 K (Hartree): -403.192818
Internal energy at 298.15 K (Hartree): -403.183677
Enthalpy at 298.15 K (Hartree): -403.182733
Free energy at 298.15 K (Hartree): -403.227429
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1954.0448282391
Atomization energy at 298.15 K (kcal/mol): -1966.0842159131
Atomization enthalpy at 298.15 K (kcal/mol): -1977.346119936
Atomization free energy at 298.15 K (kcal/mol): -1819.5150562561