Molecule SMILES: O=CC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.4081, 1.11105, 0.81609
Dipole moment mu (Debye): 2.604
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1346.5868
Zero-point vibrational energy (Hartree): 0.122016
Internal energy at 0 K (Hartree): -437.878688
Internal energy at 298.15 K (Hartree): -437.869508
Enthalpy at 298.15 K (Hartree): -437.868564
Free energy at 298.15 K (Hartree): -437.914059
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1620.9348131341
Atomization energy at 298.15 K (kcal/mol): -1629.394889472
Atomization enthalpy at 298.15 K (kcal/mol): -1638.284809475
Atomization free energy at 298.15 K (kcal/mol): -1513.367847863