Molecule SMILES: CC1(O)CC1OCC#N
Rotational constants A, B, C (GHz): 2.43932, 1.25338, 1.01001
Dipole moment mu (Debye): 3.0739
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1221.706
Zero-point vibrational energy (Hartree): 0.144699
Internal energy at 0 K (Hartree): -439.063999
Internal energy at 298.15 K (Hartree): -439.054333
Enthalpy at 298.15 K (Hartree): -439.053389
Free energy at 298.15 K (Hartree): -439.09883
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1736.8765135191
Atomization energy at 298.15 K (kcal/mol): -1746.8087259711
Atomization enthalpy at 298.15 K (kcal/mol): -1756.884637984
Atomization free energy at 298.15 K (kcal/mol): -1615.5997316161