Molecule SMILES: O=C1CC(CC#N)O1
Rotational constants A, B, C (GHz): 6.16355, 1.13169, 1.01454
Dipole moment mu (Debye): 5.1713
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1073.3511
Zero-point vibrational energy (Hartree): 0.095446
Internal energy at 0 K (Hartree): -398.639136
Internal energy at 298.15 K (Hartree): -398.631938
Enthalpy at 298.15 K (Hartree): -398.630994
Free energy at 298.15 K (Hartree): -398.671409
Heat capacity at 298.15 K (cal/mol K): 25.272
Atomization energy at 0 K (kcal/mol): -1374.8044480281
Atomization energy at 298.15 K (kcal/mol): -1381.841961463
Atomization enthalpy at 298.15 K (kcal/mol): -1388.95352096
Atomization free energy at 298.15 K (kcal/mol): -1287.791540052