Molecule SMILES: COCC1(C)OC1C#N
Rotational constants A, B, C (GHz): 2.42669, 1.09932, 0.84601
Dipole moment mu (Debye): 3.4936
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1386.2052
Zero-point vibrational energy (Hartree): 0.14455
Internal energy at 0 K (Hartree): -439.065397
Internal energy at 298.15 K (Hartree): -439.055486
Enthalpy at 298.15 K (Hartree): -439.054542
Free energy at 298.15 K (Hartree): -439.100777
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1737.7537711011
Atomization energy at 298.15 K (kcal/mol): -1747.532243848
Atomization enthalpy at 298.15 K (kcal/mol): -1757.608155861
Atomization free energy at 298.15 K (kcal/mol): -1616.8214916391