Molecule SMILES: O=CC1CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.6005, 0.88373, 0.85074
Dipole moment mu (Debye): 4.0032
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1364.7301
Zero-point vibrational energy (Hartree): 0.122661
Internal energy at 0 K (Hartree): -437.885496
Internal energy at 298.15 K (Hartree): -437.876693
Enthalpy at 298.15 K (Hartree): -437.875749
Free energy at 298.15 K (Hartree): -437.920875
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1625.2068944061
Atomization energy at 298.15 K (kcal/mol): -1633.9035416371
Atomization enthalpy at 298.15 K (kcal/mol): -1642.79346164
Atomization free energy at 298.15 K (kcal/mol): -1517.6449492071