Molecule SMILES: CCOCC1CC1C#N
Rotational constants A, B, C (GHz): 3.693, 0.7143, 0.63879
Dipole moment mu (Debye): 3.4218
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1777.228
Zero-point vibrational energy (Hartree): 0.169635
Internal energy at 0 K (Hartree): -403.146208
Internal energy at 298.15 K (Hartree): -403.136235
Enthalpy at 298.15 K (Hartree): -403.135291
Free energy at 298.15 K (Hartree): -403.182451
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1924.7966337491
Atomization energy at 298.15 K (kcal/mol): -1936.313933935
Atomization enthalpy at 298.15 K (kcal/mol): -1947.575837958
Atomization free energy at 298.15 K (kcal/mol): -1791.290956454